GENERAL INFO

Title: 000259948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12
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: -730.273589233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1595 -0.1991 0.0006 1.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6848 -94.6654 -117.0168 0.3141 -0.0022 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -730.273592045 Eh
Zero-point correction 0.244117 Eh
Thermal correction to Energy 0.256477 Eh
Thermal correction to Enthalpy 0.257422 Eh
Thermal correction to Gibbs Free Energy 0.206097 Eh
Sum of electronic and zero-point Energies -730.029475 Eh
Sum of electronic and thermal Energies -730.017115 Eh
Sum of electronic and thermal Enthalpies -730.016170 Eh
Sum of electronic and thermal Free Energies -730.067495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1583 0.2059 0.0006 1.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7528 -94.6592 -117.0168 0.3439 0.0023 0.0010

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