GENERAL INFO

Title: 000067464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 N 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: -839.652850983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8439 0.2449 -0.0001 0.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2928 -102.7488 -129.4942 -5.0204 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -839.652861334 Eh
Zero-point correction 0.254949 Eh
Thermal correction to Energy 0.269095 Eh
Thermal correction to Enthalpy 0.270040 Eh
Thermal correction to Gibbs Free Energy 0.214161 Eh
Sum of electronic and zero-point Energies -839.397912 Eh
Sum of electronic and thermal Energies -839.383766 Eh
Sum of electronic and thermal Enthalpies -839.382822 Eh
Sum of electronic and thermal Free Energies -839.438700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8424 -0.2503 0.0001 0.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3688 -102.6843 -129.4944 5.0397 0.0001 0.0006

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