GENERAL INFO

Title: 000283648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178158
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: -770.155909751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1116 3.0740 -0.7381 5.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5045 -100.7649 -103.4384 -7.3740 5.8364 0.5602

JOB |

Energies

Energy Value Units
SCF Done: -770.155908234 Eh
Zero-point correction 0.312303 Eh
Thermal correction to Energy 0.329574 Eh
Thermal correction to Enthalpy 0.330518 Eh
Thermal correction to Gibbs Free Energy 0.267026 Eh
Sum of electronic and zero-point Energies -769.843605 Eh
Sum of electronic and thermal Energies -769.826335 Eh
Sum of electronic and thermal Enthalpies -769.825390 Eh
Sum of electronic and thermal Free Energies -769.888883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1436 3.0505 0.6511 5.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4357 -100.5907 -103.3750 7.6556 5.8586 -0.5910

Report data Creative Commons License
This HTML file Creative Commons License