GENERAL INFO

Title: 000248808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2
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: -610.054921664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9791 -1.6214 -0.0641 2.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9097 -75.7543 -94.2410 4.8862 0.8036 0.4345

JOB |

Energies

Energy Value Units
SCF Done: -610.054936114 Eh
Zero-point correction 0.195186 Eh
Thermal correction to Energy 0.206378 Eh
Thermal correction to Enthalpy 0.207322 Eh
Thermal correction to Gibbs Free Energy 0.158589 Eh
Sum of electronic and zero-point Energies -609.859750 Eh
Sum of electronic and thermal Energies -609.848559 Eh
Sum of electronic and thermal Enthalpies -609.847614 Eh
Sum of electronic and thermal Free Energies -609.896347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9148 -1.6982 0.0013 2.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5938 -75.3815 -94.2655 5.3092 0.0027 0.0003

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