GENERAL INFO

Title: 000237229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144654
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: -770.137615340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6668 0.4397 0.5526 1.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8225 -101.8185 -98.8968 11.9559 -8.0927 0.7627

JOB |

Energies

Energy Value Units
SCF Done: -770.137617820 Eh
Zero-point correction 0.312032 Eh
Thermal correction to Energy 0.329582 Eh
Thermal correction to Enthalpy 0.330526 Eh
Thermal correction to Gibbs Free Energy 0.264111 Eh
Sum of electronic and zero-point Energies -769.825586 Eh
Sum of electronic and thermal Energies -769.808036 Eh
Sum of electronic and thermal Enthalpies -769.807092 Eh
Sum of electronic and thermal Free Energies -769.873507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6819 -0.3346 -0.5808 1.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0191 -101.8192 -98.9352 -12.9812 6.7152 0.4625

Report data Creative Commons License
This HTML file Creative Commons License