GENERAL INFO

Title: 000150245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -768.490514098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9258 -1.6838 1.7069 2.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1090 -102.4804 -116.6654 -3.4573 5.0337 6.7441

JOB |

Energies

Energy Value Units
SCF Done: -768.490517163 Eh
Zero-point correction 0.263432 Eh
Thermal correction to Energy 0.277196 Eh
Thermal correction to Enthalpy 0.278140 Eh
Thermal correction to Gibbs Free Energy 0.223136 Eh
Sum of electronic and zero-point Energies -768.227086 Eh
Sum of electronic and thermal Energies -768.213321 Eh
Sum of electronic and thermal Enthalpies -768.212377 Eh
Sum of electronic and thermal Free Energies -768.267381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9205 1.6726 -1.7207 2.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3023 -102.2749 -116.7513 3.3249 -4.9404 6.5683

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