GENERAL INFO

Title: /Scaling_factors CH4_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308358
Program: Gaussian 16 EM64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CH4
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 TD NOp 24

JOB |

Energies

Energy Value Units
SCF Done: -40.2121738678 Eh

alpha-alpha T2 = 0.5930025591e-02 E2 = -0.1712749918e-01
alpha-beta T2 = 0.4636409455e-01 E2 = -0.1473468269e+00
beta-beta T2 = 0.5930025591e-02 E2 = -0.1712749918e-01
ANorm 0.1028700222e+01
E2 -0.1816018253e+00
EUMP2 -0.40393775693142e+02

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.4017 -8.4017 -8.4017 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -40.2121738678 Eh
Zero-point correction 0.045644 Eh
Thermal correction to Energy 0.048509 Eh
Thermal correction to Enthalpy 0.049453 Eh
Thermal correction to Gibbs Free Energy 0.028347 Eh
Sum of electronic and zero-point Energies -40.348131 Eh
Sum of electronic and thermal Energies -40.345267 Eh
Sum of electronic and thermal Enthalpies -40.344323 Eh
Sum of electronic and thermal Free Energies -40.365429 Eh

alpha-alpha T2 = 0.5930025592e-02 E2 = -0.1712749919e-01
alpha-beta T2 = 0.4636409455e-01 E2 = -0.1473468269e+00
beta-beta T2 = 0.5930025592e-02 E2 = -0.1712749919e-01
ANorm 0.1454801805e+01
E2 -0.1816018253e+00
EUMP2 -0.40393775693149e+02

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.4017 -8.4017 -8.4017 -0.0000 -0.0000 -0.0000

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