GENERAL INFO

Title: 000155517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96001
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: -657.893002086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9685 1.3752 0.0566 1.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1268 -97.4520 -97.4631 -2.9236 0.0544 1.3508

JOB |

Energies

Energy Value Units
SCF Done: -657.892991189 Eh
Zero-point correction 0.310391 Eh
Thermal correction to Energy 0.325349 Eh
Thermal correction to Enthalpy 0.326293 Eh
Thermal correction to Gibbs Free Energy 0.269818 Eh
Sum of electronic and zero-point Energies -657.582601 Eh
Sum of electronic and thermal Energies -657.567642 Eh
Sum of electronic and thermal Enthalpies -657.566698 Eh
Sum of electronic and thermal Free Energies -657.623173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9438 1.3929 -0.0370 1.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1139 -97.6666 -97.4905 2.9124 0.0129 -1.3648

Report data Creative Commons License
This HTML file Creative Commons License