GENERAL INFO

Title: 000135582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -610.094122994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4785 -2.3618 0.0016 5.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9113 -80.8572 -94.1623 -4.4532 -0.0099 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -610.094121626 Eh
Zero-point correction 0.195562 Eh
Thermal correction to Energy 0.206660 Eh
Thermal correction to Enthalpy 0.207604 Eh
Thermal correction to Gibbs Free Energy 0.159025 Eh
Sum of electronic and zero-point Energies -609.898560 Eh
Sum of electronic and thermal Energies -609.887462 Eh
Sum of electronic and thermal Enthalpies -609.886517 Eh
Sum of electronic and thermal Free Energies -609.935097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4716 -2.3750 0.0016 5.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5352 -80.9542 -94.1622 -4.6214 -0.0095 0.0000

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