GENERAL INFO

Title: 000175460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -693.820850165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6530 0.1455 1.3920 2.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3103 -92.7830 -95.8001 3.6338 4.1718 -0.7237

JOB |

Energies

Energy Value Units
SCF Done: -693.820823097 Eh
Zero-point correction 0.282559 Eh
Thermal correction to Energy 0.299941 Eh
Thermal correction to Enthalpy 0.300885 Eh
Thermal correction to Gibbs Free Energy 0.234174 Eh
Sum of electronic and zero-point Energies -693.538264 Eh
Sum of electronic and thermal Energies -693.520882 Eh
Sum of electronic and thermal Enthalpies -693.519938 Eh
Sum of electronic and thermal Free Energies -693.586650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7434 0.6098 1.1313 2.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8136 -93.2692 -94.3631 5.1552 2.3934 -1.1650

Report data Creative Commons License
This HTML file Creative Commons License