GENERAL INFO

Title: 000007585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -657.904576137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5671 -3.6007 -0.4436 4.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2029 -106.0433 -101.5289 -4.6898 1.8779 -3.7345

JOB |

Energies

Energy Value Units
SCF Done: -657.904542956 Eh
Zero-point correction 0.307954 Eh
Thermal correction to Energy 0.324052 Eh
Thermal correction to Enthalpy 0.324996 Eh
Thermal correction to Gibbs Free Energy 0.262629 Eh
Sum of electronic and zero-point Energies -657.596589 Eh
Sum of electronic and thermal Energies -657.580491 Eh
Sum of electronic and thermal Enthalpies -657.579547 Eh
Sum of electronic and thermal Free Energies -657.641914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4838 -3.6739 -0.2879 4.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1224 -106.8781 -100.8436 -3.2876 2.9969 -3.2378

Report data Creative Commons License
This HTML file Creative Commons License