GENERAL INFO

Title: 000015699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 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: -763.984605048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9150 -84.0458 -105.4327 20.9178 -0.0007 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -763.984572623 Eh
Zero-point correction 0.188682 Eh
Thermal correction to Energy 0.200786 Eh
Thermal correction to Enthalpy 0.201730 Eh
Thermal correction to Gibbs Free Energy 0.150573 Eh
Sum of electronic and zero-point Energies -763.795891 Eh
Sum of electronic and thermal Energies -763.783787 Eh
Sum of electronic and thermal Enthalpies -763.782843 Eh
Sum of electronic and thermal Free Energies -763.833999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5540 -83.4090 -105.4321 -20.2432 0.0007 0.0009

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