GENERAL INFO

Title: 000242965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148078
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: -687.378084206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8031 3.2520 0.0773 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5467 -82.9618 -107.5660 -4.2936 -0.0215 0.6388

JOB |

Energies

Energy Value Units
SCF Done: -687.378085214 Eh
Zero-point correction 0.228459 Eh
Thermal correction to Energy 0.241609 Eh
Thermal correction to Enthalpy 0.242553 Eh
Thermal correction to Gibbs Free Energy 0.187138 Eh
Sum of electronic and zero-point Energies -687.149627 Eh
Sum of electronic and thermal Energies -687.136476 Eh
Sum of electronic and thermal Enthalpies -687.135532 Eh
Sum of electronic and thermal Free Energies -687.190947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7924 -3.2556 0.0169 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5374 -83.2199 -107.5833 4.3573 -0.0203 0.0113

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