GENERAL INFO

Title: 000081116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -495.920787231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 4.3046 -0.0009 4.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8738 -58.5890 -76.0295 -3.8393 0.0001 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -495.920778296 Eh
Zero-point correction 0.176381 Eh
Thermal correction to Energy 0.186659 Eh
Thermal correction to Enthalpy 0.187603 Eh
Thermal correction to Gibbs Free Energy 0.140759 Eh
Sum of electronic and zero-point Energies -495.744397 Eh
Sum of electronic and thermal Energies -495.734120 Eh
Sum of electronic and thermal Enthalpies -495.733175 Eh
Sum of electronic and thermal Free Energies -495.780019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 4.3026 -0.0009 4.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1318 -58.7312 -76.0298 -3.5491 -0.0001 -0.0039

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