GENERAL INFO

Title: /Scaling_factors HF_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308349
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: HF
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: -100.055080356 Eh

alpha-alpha T2 = 0.6591737930e-02 E2 = -0.3305923233e-01
alpha-beta T2 = 0.3536756598e-01 E2 = -0.1818607501e+00
beta-beta T2 = 0.6591737930e-02 E2 = -0.3305923233e-01
ANorm 0.1023987813e+01
E2 -0.2479792147e+00
EUMP2 -0.10030305957090e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9816 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6975 -5.6975 -3.5260 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -100.055080356 Eh
Zero-point correction 0.009490 Eh
Thermal correction to Energy 0.011850 Eh
Thermal correction to Enthalpy 0.012794 Eh
Thermal correction to Gibbs Free Energy -0.006908 Eh
Sum of electronic and zero-point Energies -100.293570 Eh
Sum of electronic and thermal Energies -100.291209 Eh
Sum of electronic and thermal Enthalpies -100.290265 Eh
Sum of electronic and thermal Free Energies -100.309967 Eh

alpha-alpha T2 = 0.6591737931e-02 E2 = -0.3305923233e-01
alpha-beta T2 = 0.3536756599e-01 E2 = -0.1818607501e+00
beta-beta T2 = 0.6591737931e-02 E2 = -0.3305923233e-01
ANorm 0.1448137453e+01
E2 -0.2479792147e+00
EUMP2 -0.10030305957091e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9816 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6975 -5.6975 -3.5260 0.0000 0.0000 0.0000

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