GENERAL INFO

Title: 000011385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7258
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: -610.089076290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1830 -1.5989 0.0018 3.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2217 -77.2830 -94.3051 3.9789 0.0119 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -610.089072674 Eh
Zero-point correction 0.195210 Eh
Thermal correction to Energy 0.206276 Eh
Thermal correction to Enthalpy 0.207220 Eh
Thermal correction to Gibbs Free Energy 0.158772 Eh
Sum of electronic and zero-point Energies -609.893862 Eh
Sum of electronic and thermal Energies -609.882797 Eh
Sum of electronic and thermal Enthalpies -609.881853 Eh
Sum of electronic and thermal Free Energies -609.930301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1600 1.6438 0.0018 3.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5354 -77.3610 -94.3050 3.7320 -0.0117 -0.0030

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