GENERAL INFO

Title: 000149409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84123
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: -610.094540381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 -2.3946 -0.0019 2.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8170 -81.0811 -94.1712 -3.8810 -0.0115 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -610.094540668 Eh
Zero-point correction 0.195546 Eh
Thermal correction to Energy 0.206648 Eh
Thermal correction to Enthalpy 0.207592 Eh
Thermal correction to Gibbs Free Energy 0.159014 Eh
Sum of electronic and zero-point Energies -609.898995 Eh
Sum of electronic and thermal Energies -609.887893 Eh
Sum of electronic and thermal Enthalpies -609.886949 Eh
Sum of electronic and thermal Free Energies -609.935526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7134 -2.3906 0.0019 2.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0304 -81.1689 -94.1712 3.6319 -0.0114 -0.0011

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