GENERAL INFO

Title: 000002272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -571.936789985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.0002 0.0025 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2024 -68.2268 -91.1218 0.0001 2.1211 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -571.936789691 Eh
Zero-point correction 0.185295 Eh
Thermal correction to Energy 0.195133 Eh
Thermal correction to Enthalpy 0.196077 Eh
Thermal correction to Gibbs Free Energy 0.148808 Eh
Sum of electronic and zero-point Energies -571.751495 Eh
Sum of electronic and thermal Energies -571.741657 Eh
Sum of electronic and thermal Enthalpies -571.740712 Eh
Sum of electronic and thermal Free Energies -571.787982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.0002 -0.0025 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1709 -68.2267 -91.1532 0.0000 -1.9034 0.0006

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