GENERAL INFO

Title: 000061230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44968
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: -610.006418393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1618 2.1785 -0.0002 2.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2556 -92.3324 -84.5392 4.1172 0.0035 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -610.006423689 Eh
Zero-point correction 0.191775 Eh
Thermal correction to Energy 0.203164 Eh
Thermal correction to Enthalpy 0.204109 Eh
Thermal correction to Gibbs Free Energy 0.153389 Eh
Sum of electronic and zero-point Energies -609.814649 Eh
Sum of electronic and thermal Energies -609.803259 Eh
Sum of electronic and thermal Enthalpies -609.802315 Eh
Sum of electronic and thermal Free Energies -609.853035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1985 -2.1586 -0.0005 2.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1167 -92.5306 -84.5389 -3.7963 -0.0038 -0.0070

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