GENERAL INFO

Title: 000092519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -694.770538079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4354 -1.1038 -1.2854 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4412 -92.4183 -95.2585 -2.2564 -3.5966 6.7197

JOB |

Energies

Energy Value Units
SCF Done: -694.770532444 Eh
Zero-point correction 0.293652 Eh
Thermal correction to Energy 0.309690 Eh
Thermal correction to Enthalpy 0.310634 Eh
Thermal correction to Gibbs Free Energy 0.247823 Eh
Sum of electronic and zero-point Energies -694.476880 Eh
Sum of electronic and thermal Energies -694.460843 Eh
Sum of electronic and thermal Enthalpies -694.459899 Eh
Sum of electronic and thermal Free Energies -694.522709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3068 -1.1825 1.2521 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7138 -92.7851 -95.7600 3.1927 -4.0447 -6.0807

Report data Creative Commons License
This HTML file Creative Commons License