GENERAL INFO

Title: 000135714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -731.796752280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7705 2.4367 -1.4253 7.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6774 -100.1270 -97.2837 -8.2433 -0.1779 7.9738

JOB |

Energies

Energy Value Units
SCF Done: -731.796692114 Eh
Zero-point correction 0.288106 Eh
Thermal correction to Energy 0.304902 Eh
Thermal correction to Enthalpy 0.305846 Eh
Thermal correction to Gibbs Free Energy 0.244084 Eh
Sum of electronic and zero-point Energies -731.508586 Eh
Sum of electronic and thermal Energies -731.491790 Eh
Sum of electronic and thermal Enthalpies -731.490846 Eh
Sum of electronic and thermal Free Energies -731.552609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7983 2.4706 -1.2201 7.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4216 -101.1335 -95.7767 -7.7760 -0.6244 7.5323

Report data Creative Commons License
This HTML file Creative Commons License