GENERAL INFO

Title: /Calculations Intermediate_C_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480614
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: -467.480992774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9333 1.4911 -2.0433 4.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0735 -55.2966 -54.3549 -7.9640 8.6582 -4.6922

JOB |

Energies

Energy Value Units
SCF Done: -467.480992774 Eh
Zero-point correction 0.273553 Eh
Thermal correction to Energy 0.285974 Eh
Thermal correction to Enthalpy 0.286918 Eh
Thermal correction to Gibbs Free Energy 0.236098 Eh
Sum of electronic and zero-point Energies -467.207440 Eh
Sum of electronic and thermal Energies -467.195019 Eh
Sum of electronic and thermal Enthalpies -467.194075 Eh
Sum of electronic and thermal Free Energies -467.244895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9333 1.4911 -2.0433 4.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0735 -55.2966 -54.3549 -7.9640 8.6582 -4.6922

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