GENERAL INFO

Title: 000261663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.258691073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2172 1.0111 0.5203 6.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7624 -102.7442 -100.3110 8.5225 -6.0931 3.6417

JOB |

Energies

Energy Value Units
SCF Done: -734.258683147 Eh
Zero-point correction 0.339217 Eh
Thermal correction to Energy 0.355450 Eh
Thermal correction to Enthalpy 0.356394 Eh
Thermal correction to Gibbs Free Energy 0.294259 Eh
Sum of electronic and zero-point Energies -733.919466 Eh
Sum of electronic and thermal Energies -733.903233 Eh
Sum of electronic and thermal Enthalpies -733.902289 Eh
Sum of electronic and thermal Free Energies -733.964424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2225 0.9622 0.5507 6.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8690 -102.8795 -100.3381 8.7668 -6.3041 3.7024

Report data Creative Commons License
This HTML file Creative Commons License