GENERAL INFO

Title: 000135829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -730.683602859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5348 -0.6372 0.0019 1.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3862 -94.2294 -101.8000 11.4059 -0.0060 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -730.683600212 Eh
Zero-point correction 0.266904 Eh
Thermal correction to Energy 0.282763 Eh
Thermal correction to Enthalpy 0.283707 Eh
Thermal correction to Gibbs Free Energy 0.223752 Eh
Sum of electronic and zero-point Energies -730.416696 Eh
Sum of electronic and thermal Energies -730.400837 Eh
Sum of electronic and thermal Enthalpies -730.399893 Eh
Sum of electronic and thermal Free Energies -730.459848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5248 -0.6608 0.0019 1.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9384 -93.8297 -101.7997 11.2747 -0.0059 0.0085

Report data Creative Commons License
This HTML file Creative Commons License