GENERAL INFO

Title: 000021481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14291
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: -763.957435898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3284 3.1260 0.0009 7.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6054 -91.4904 -105.6892 -13.0755 -0.0054 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -763.957432241 Eh
Zero-point correction 0.187831 Eh
Thermal correction to Energy 0.200268 Eh
Thermal correction to Enthalpy 0.201212 Eh
Thermal correction to Gibbs Free Energy 0.148967 Eh
Sum of electronic and zero-point Energies -763.769601 Eh
Sum of electronic and thermal Energies -763.757164 Eh
Sum of electronic and thermal Enthalpies -763.756220 Eh
Sum of electronic and thermal Free Energies -763.808465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3465 3.0832 -0.0009 7.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4597 -91.2709 -105.6891 12.8083 -0.0043 0.0059

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