GENERAL INFO

Title: 000069588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -687.366721797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1455 0.4324 -0.0007 4.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9927 -90.0007 -88.9851 10.8748 -0.0181 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -687.366725882 Eh
Zero-point correction 0.228318 Eh
Thermal correction to Energy 0.239887 Eh
Thermal correction to Enthalpy 0.240831 Eh
Thermal correction to Gibbs Free Energy 0.189704 Eh
Sum of electronic and zero-point Energies -687.138408 Eh
Sum of electronic and thermal Energies -687.126839 Eh
Sum of electronic and thermal Enthalpies -687.125895 Eh
Sum of electronic and thermal Free Energies -687.177022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1294 -0.5692 0.0019 4.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4398 -90.7335 -88.9849 -11.0898 0.0253 0.0174

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