GENERAL INFO

Title: 000034327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12
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: -616.073627492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 -0.2350 -0.0706 1.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5741 -81.6784 -99.0176 0.6403 0.1406 0.1575

JOB |

Energies

Energy Value Units
SCF Done: -616.073629448 Eh
Zero-point correction 0.225706 Eh
Thermal correction to Energy 0.236651 Eh
Thermal correction to Enthalpy 0.237595 Eh
Thermal correction to Gibbs Free Energy 0.189522 Eh
Sum of electronic and zero-point Energies -615.847924 Eh
Sum of electronic and thermal Energies -615.836979 Eh
Sum of electronic and thermal Enthalpies -615.836035 Eh
Sum of electronic and thermal Free Energies -615.884108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0031 -0.2289 0.0711 1.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6894 -81.6904 -99.0182 -0.5955 0.1728 -0.0516

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