GENERAL INFO

Title: 000284985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2
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: -687.393748372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7836 -3.6036 0.0073 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5126 -83.4501 -104.2699 8.1392 -0.3973 1.2110

JOB |

Energies

Energy Value Units
SCF Done: -687.393752037 Eh
Zero-point correction 0.230546 Eh
Thermal correction to Energy 0.242731 Eh
Thermal correction to Enthalpy 0.243675 Eh
Thermal correction to Gibbs Free Energy 0.192349 Eh
Sum of electronic and zero-point Energies -687.163206 Eh
Sum of electronic and thermal Energies -687.151021 Eh
Sum of electronic and thermal Enthalpies -687.150077 Eh
Sum of electronic and thermal Free Energies -687.201403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7546 -3.6258 -0.0169 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0857 -83.7204 -104.2800 -8.1640 -0.4213 -1.0151

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