GENERAL INFO

Title: 000103148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83828
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: -495.918162933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0004 2.1608 0.0009 3.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4680 -64.4035 -76.0184 -2.3364 0.0046 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -495.918165034 Eh
Zero-point correction 0.176324 Eh
Thermal correction to Energy 0.186551 Eh
Thermal correction to Enthalpy 0.187495 Eh
Thermal correction to Gibbs Free Energy 0.141018 Eh
Sum of electronic and zero-point Energies -495.741842 Eh
Sum of electronic and thermal Energies -495.731614 Eh
Sum of electronic and thermal Enthalpies -495.730670 Eh
Sum of electronic and thermal Free Energies -495.777147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0431 2.1003 -0.0009 3.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6033 -64.3592 -76.0184 2.7261 0.0044 -0.0004

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