GENERAL INFO

Title: 000019081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13103
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: -649.346718495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6254 -3.9877 0.0008 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0519 -76.1998 -100.3976 1.5306 0.0011 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -649.346727135 Eh
Zero-point correction 0.222633 Eh
Thermal correction to Energy 0.235433 Eh
Thermal correction to Enthalpy 0.236377 Eh
Thermal correction to Gibbs Free Energy 0.184066 Eh
Sum of electronic and zero-point Energies -649.124094 Eh
Sum of electronic and thermal Energies -649.111294 Eh
Sum of electronic and thermal Enthalpies -649.110350 Eh
Sum of electronic and thermal Free Energies -649.162661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7482 3.9665 0.0008 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9144 -76.4436 -100.3984 1.7089 -0.0012 0.0006

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