GENERAL INFO

Title: /Calculations Intermediate_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480606
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C10H19O
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -467.465564418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7182 -1.9055 4.2962 6.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2422 -58.1035 -51.4071 -6.5822 9.1453 -0.6397

JOB |

Energies

Energy Value Units
SCF Done: -467.465564418 Eh
Zero-point correction 0.275186 Eh
Thermal correction to Energy 0.288185 Eh
Thermal correction to Enthalpy 0.289129 Eh
Thermal correction to Gibbs Free Energy 0.237003 Eh
Sum of electronic and zero-point Energies -467.190378 Eh
Sum of electronic and thermal Energies -467.177379 Eh
Sum of electronic and thermal Enthalpies -467.176435 Eh
Sum of electronic and thermal Free Energies -467.228562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7182 -1.9055 4.2962 6.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2422 -58.1035 -51.4071 -6.5822 9.1453 -0.6397

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