GENERAL INFO

Title: /Scaling_factors CO_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308356
Program: Gaussian 16 EM64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CO
Calculation type: Geometry optimization Minimum
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -112.772313224 Eh

alpha-alpha T2 = 0.1325550222e-01 E2 = -0.4309566505e-01
alpha-beta T2 = 0.7503634244e-01 E2 = -0.2422056969e+00
beta-beta T2 = 0.1325550222e-01 E2 = -0.4309566505e-01
ANorm 0.1049546258e+01
E2 -0.3283970270e+00
EUMP2 -0.11310071025068e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3166 0.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2815 -10.2815 -12.2877 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -112.772313224 Eh
Zero-point correction 0.004815 Eh
Thermal correction to Energy 0.007176 Eh
Thermal correction to Enthalpy 0.008120 Eh
Thermal correction to Gibbs Free Energy -0.014323 Eh
Sum of electronic and zero-point Energies -113.095895 Eh
Sum of electronic and thermal Energies -113.093534 Eh
Sum of electronic and thermal Enthalpies -113.092590 Eh
Sum of electronic and thermal Free Energies -113.115034 Eh

alpha-alpha T2 = 0.1325550223e-01 E2 = -0.4309566510e-01
alpha-beta T2 = 0.7503634251e-01 E2 = -0.2422056970e+00
beta-beta T2 = 0.1325550223e-01 E2 = -0.4309566510e-01
ANorm 0.1484282552e+01
E2 -0.3283970272e+00
EUMP2 -0.11310071025090e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3166 0.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2815 -10.2815 -12.2877 0.0000 0.0000 0.0000

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