GENERAL INFO

Title: 000289826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O
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: -616.253018383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5811 1.5596 0.0024 6.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3030 -74.6992 -92.3393 7.7771 0.0318 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -616.253024571 Eh
Zero-point correction 0.234140 Eh
Thermal correction to Energy 0.247948 Eh
Thermal correction to Enthalpy 0.248892 Eh
Thermal correction to Gibbs Free Energy 0.193384 Eh
Sum of electronic and zero-point Energies -616.018885 Eh
Sum of electronic and thermal Energies -616.005077 Eh
Sum of electronic and thermal Enthalpies -616.004133 Eh
Sum of electronic and thermal Free Energies -616.059640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5986 1.4835 -0.0051 6.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1022 -74.4996 -92.3394 -7.4862 0.0379 0.0123

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