GENERAL INFO

Title: 000296803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189451
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: -687.343874805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -2.2204 0.0003 2.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9162 -90.0564 -95.5643 -0.0201 -6.3265 -0.0220

JOB |

Energies

Energy Value Units
SCF Done: -687.343978563 Eh
Zero-point correction 0.227438 Eh
Thermal correction to Energy 0.240511 Eh
Thermal correction to Enthalpy 0.241455 Eh
Thermal correction to Gibbs Free Energy 0.186759 Eh
Sum of electronic and zero-point Energies -687.116541 Eh
Sum of electronic and thermal Energies -687.103468 Eh
Sum of electronic and thermal Enthalpies -687.102524 Eh
Sum of electronic and thermal Free Energies -687.157219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2209 -0.0004 2.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1706 -90.1247 -98.3086 -0.0021 -5.5440 -0.0015

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