GENERAL INFO

Title: 000019465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -686.118548023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0493 3.1461 -0.6902 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0272 -90.7909 -111.1846 10.3527 -8.6037 -6.9872

JOB |

Energies

Energy Value Units
SCF Done: -686.118522701 Eh
Zero-point correction 0.202157 Eh
Thermal correction to Energy 0.216454 Eh
Thermal correction to Enthalpy 0.217398 Eh
Thermal correction to Gibbs Free Energy 0.157361 Eh
Sum of electronic and zero-point Energies -685.916366 Eh
Sum of electronic and thermal Energies -685.902069 Eh
Sum of electronic and thermal Enthalpies -685.901125 Eh
Sum of electronic and thermal Free Energies -685.961162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1431 3.0563 0.2790 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6988 -88.2077 -113.5719 12.2658 -4.4528 2.4673

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