GENERAL INFO

Title: 000227892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.155079417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7462 -2.4524 0.8744 2.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1437 -102.8991 -102.9691 5.8266 3.5555 2.3249

JOB |

Energies

Energy Value Units
SCF Done: -770.155126475 Eh
Zero-point correction 0.311273 Eh
Thermal correction to Energy 0.329651 Eh
Thermal correction to Enthalpy 0.330595 Eh
Thermal correction to Gibbs Free Energy 0.261342 Eh
Sum of electronic and zero-point Energies -769.843853 Eh
Sum of electronic and thermal Energies -769.825475 Eh
Sum of electronic and thermal Enthalpies -769.824531 Eh
Sum of electronic and thermal Free Energies -769.893785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8734 -0.1294 2.5604 2.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6171 -103.5472 -104.9014 3.0953 3.7460 0.6205

Report data Creative Commons License
This HTML file Creative Commons License