GENERAL INFO

Title: 000122365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -655.519727228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8785 0.7056 -0.2373 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9707 -90.9188 -93.3296 8.4679 -1.6607 -0.7641

JOB |

Energies

Energy Value Units
SCF Done: -655.519707695 Eh
Zero-point correction 0.265281 Eh
Thermal correction to Energy 0.279863 Eh
Thermal correction to Enthalpy 0.280807 Eh
Thermal correction to Gibbs Free Energy 0.222508 Eh
Sum of electronic and zero-point Energies -655.254427 Eh
Sum of electronic and thermal Energies -655.239845 Eh
Sum of electronic and thermal Enthalpies -655.238901 Eh
Sum of electronic and thermal Free Energies -655.297200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9424 -0.3412 0.4415 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4001 -93.3841 -92.5911 -5.4115 4.7101 -0.6702

Report data Creative Commons License
This HTML file Creative Commons License