GENERAL INFO

Title: 000021345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -649.317612801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4208 1.1517 -1.7523 4.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0769 -81.8811 -89.4914 -5.9563 2.9008 -2.8676

JOB |

Energies

Energy Value Units
SCF Done: -649.317594568 Eh
Zero-point correction 0.223261 Eh
Thermal correction to Energy 0.235711 Eh
Thermal correction to Enthalpy 0.236655 Eh
Thermal correction to Gibbs Free Energy 0.182109 Eh
Sum of electronic and zero-point Energies -649.094333 Eh
Sum of electronic and thermal Energies -649.081884 Eh
Sum of electronic and thermal Enthalpies -649.080940 Eh
Sum of electronic and thermal Free Energies -649.135485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4837 1.2454 -1.5538 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7850 -81.4947 -89.8024 -5.9056 3.6702 -2.5502

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