GENERAL INFO

Title: 000117139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1000.64804544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5377 1.1882 1.2788 1.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8481 -133.2503 -136.5472 2.1097 -4.8753 -2.6850

JOB |

Energies

Energy Value Units
SCF Done: -1000.64799945 Eh
Zero-point correction 0.374674 Eh
Thermal correction to Energy 0.395762 Eh
Thermal correction to Enthalpy 0.396706 Eh
Thermal correction to Gibbs Free Energy 0.323820 Eh
Sum of electronic and zero-point Energies -1000.273326 Eh
Sum of electronic and thermal Energies -1000.252238 Eh
Sum of electronic and thermal Enthalpies -1000.251293 Eh
Sum of electronic and thermal Free Energies -1000.324179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5085 -1.7191 0.3505 1.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1624 -137.0567 -133.5373 -1.0837 4.4850 2.5335

Report data Creative Commons License
This HTML file Creative Commons License