GENERAL INFO

Title: 000096091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 O 2
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: -1037.50744973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0008 2.2177 2.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4811 -123.1853 -143.4906 -5.6897 0.0002 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1037.50747548 Eh
Zero-point correction 0.361383 Eh
Thermal correction to Energy 0.382496 Eh
Thermal correction to Enthalpy 0.383440 Eh
Thermal correction to Gibbs Free Energy 0.311492 Eh
Sum of electronic and zero-point Energies -1037.146092 Eh
Sum of electronic and thermal Energies -1037.124980 Eh
Sum of electronic and thermal Enthalpies -1037.124036 Eh
Sum of electronic and thermal Free Energies -1037.195983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 -2.2177 2.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2531 -123.4122 -143.5090 5.9825 0.0014 0.0002

Report data Creative Commons License
This HTML file Creative Commons License