GENERAL INFO

Title: 000099472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1003.29266449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4208 -0.3007 -1.1091 3.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5980 -128.9145 -139.6012 -5.2067 16.8434 1.5011

JOB |

Energies

Energy Value Units
SCF Done: -1003.29266799 Eh
Zero-point correction 0.439826 Eh
Thermal correction to Energy 0.461266 Eh
Thermal correction to Enthalpy 0.462210 Eh
Thermal correction to Gibbs Free Energy 0.390534 Eh
Sum of electronic and zero-point Energies -1002.852842 Eh
Sum of electronic and thermal Energies -1002.831402 Eh
Sum of electronic and thermal Enthalpies -1002.830458 Eh
Sum of electronic and thermal Free Energies -1002.902134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4222 -0.2566 1.1165 3.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9686 -129.0676 -139.5810 5.7937 16.8640 -1.8011

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