GENERAL INFO

Title: 000142037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 2
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: -689.040723464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1059 1.5792 1.9460 3.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0412 -82.7807 -95.8691 -4.3095 -6.4005 -3.6791

JOB |

Energies

Energy Value Units
SCF Done: -689.040765642 Eh
Zero-point correction 0.198314 Eh
Thermal correction to Energy 0.210418 Eh
Thermal correction to Enthalpy 0.211362 Eh
Thermal correction to Gibbs Free Energy 0.160515 Eh
Sum of electronic and zero-point Energies -688.842451 Eh
Sum of electronic and thermal Energies -688.830348 Eh
Sum of electronic and thermal Enthalpies -688.829403 Eh
Sum of electronic and thermal Free Energies -688.880251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1145 -1.3560 2.0947 3.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4190 -82.3574 -96.7164 -3.9371 6.4425 2.9843

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