GENERAL INFO

Title: 000015751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 O 1
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: -964.764779552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8955 -0.1970 0.3519 1.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8599 -140.2995 -134.2476 -3.8416 -2.3168 1.1966

JOB |

Energies

Energy Value Units
SCF Done: -964.764732126 Eh
Zero-point correction 0.399021 Eh
Thermal correction to Energy 0.421786 Eh
Thermal correction to Enthalpy 0.422730 Eh
Thermal correction to Gibbs Free Energy 0.344089 Eh
Sum of electronic and zero-point Energies -964.365711 Eh
Sum of electronic and thermal Energies -964.342947 Eh
Sum of electronic and thermal Enthalpies -964.342002 Eh
Sum of electronic and thermal Free Energies -964.420643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9002 0.1490 -0.3463 1.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8545 -139.9734 -134.5886 4.1911 1.8988 1.7349

Report data Creative Commons License
This HTML file Creative Commons License