GENERAL INFO

Title: 000074107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.054594749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4272 -1.4381 -0.1240 1.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1285 -62.5921 -70.3692 -4.8362 0.5522 0.9216

JOB |

Energies

Energy Value Units
SCF Done: -464.054591483 Eh
Zero-point correction 0.213306 Eh
Thermal correction to Energy 0.224861 Eh
Thermal correction to Enthalpy 0.225805 Eh
Thermal correction to Gibbs Free Energy 0.175042 Eh
Sum of electronic and zero-point Energies -463.841286 Eh
Sum of electronic and thermal Energies -463.829731 Eh
Sum of electronic and thermal Enthalpies -463.828786 Eh
Sum of electronic and thermal Free Energies -463.879550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4299 -1.4420 0.0418 1.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1119 -62.5783 -70.5257 -4.6596 0.8187 0.2647

Report data Creative Commons License
This HTML file Creative Commons License