GENERAL INFO

Title: 000018923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -494.690324015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5236 2.0151 -0.0846 3.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5491 -60.2531 -74.0221 2.6469 -0.1320 -0.2710

JOB |

Energies

Energy Value Units
SCF Done: -494.690324964 Eh
Zero-point correction 0.154557 Eh
Thermal correction to Energy 0.163507 Eh
Thermal correction to Enthalpy 0.164452 Eh
Thermal correction to Gibbs Free Energy 0.118780 Eh
Sum of electronic and zero-point Energies -494.535768 Eh
Sum of electronic and thermal Energies -494.526818 Eh
Sum of electronic and thermal Enthalpies -494.525873 Eh
Sum of electronic and thermal Free Energies -494.571545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5269 2.0127 0.0046 3.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5738 -60.2593 -74.0248 -2.6523 -0.0103 -0.0064

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