GENERAL INFO

Title: 000254768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O2
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: -1044.66905515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.8939 0.0014 0.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2916 -150.1953 -151.5821 0.0385 -14.1027 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1044.66905375 Eh
Zero-point correction 0.491059 Eh
Thermal correction to Energy 0.518280 Eh
Thermal correction to Enthalpy 0.519225 Eh
Thermal correction to Gibbs Free Energy 0.430091 Eh
Sum of electronic and zero-point Energies -1044.177995 Eh
Sum of electronic and thermal Energies -1044.150773 Eh
Sum of electronic and thermal Enthalpies -1044.149829 Eh
Sum of electronic and thermal Free Energies -1044.238962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.8938 -0.0023 0.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3865 -150.4288 -151.4872 -0.0215 -14.2173 0.0023

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