GENERAL INFO

Title: 000032809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -654.556857095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9917 2.0175 -0.6852 2.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2781 -88.1082 -90.1111 -7.5429 -0.3179 0.6741

JOB |

Energies

Energy Value Units
SCF Done: -654.556851110 Eh
Zero-point correction 0.256027 Eh
Thermal correction to Energy 0.271463 Eh
Thermal correction to Enthalpy 0.272407 Eh
Thermal correction to Gibbs Free Energy 0.210224 Eh
Sum of electronic and zero-point Energies -654.300824 Eh
Sum of electronic and thermal Energies -654.285388 Eh
Sum of electronic and thermal Enthalpies -654.284444 Eh
Sum of electronic and thermal Free Energies -654.346627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0873 1.9349 0.7730 2.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3740 -87.1792 -90.1847 8.1870 -0.0166 -0.7234

Report data Creative Commons License
This HTML file Creative Commons License