GENERAL INFO

Title: 000280934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O
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: -769.713756550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8133 -0.5001 -1.6493 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8388 -105.5547 -105.3524 5.1651 -8.9874 10.2659

JOB |

Energies

Energy Value Units
SCF Done: -769.713778927 Eh
Zero-point correction 0.285090 Eh
Thermal correction to Energy 0.299941 Eh
Thermal correction to Enthalpy 0.300886 Eh
Thermal correction to Gibbs Free Energy 0.243155 Eh
Sum of electronic and zero-point Energies -769.428689 Eh
Sum of electronic and thermal Energies -769.413838 Eh
Sum of electronic and thermal Enthalpies -769.412893 Eh
Sum of electronic and thermal Free Energies -769.470624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7639 -0.6168 -1.6631 2.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1594 -105.0380 -105.3952 4.3227 -9.5564 9.5544

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