GENERAL INFO

Title: 000112867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -379.659308579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1138 -2.1280 0.0036 5.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6843 -29.8183 -51.3131 -4.1334 0.0186 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -379.659316494 Eh
Zero-point correction 0.125900 Eh
Thermal correction to Energy 0.133786 Eh
Thermal correction to Enthalpy 0.134730 Eh
Thermal correction to Gibbs Free Energy 0.093321 Eh
Sum of electronic and zero-point Energies -379.533416 Eh
Sum of electronic and thermal Energies -379.525531 Eh
Sum of electronic and thermal Enthalpies -379.524586 Eh
Sum of electronic and thermal Free Energies -379.565995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7670 2.1698 0.0026 5.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1162 -31.0614 -51.3139 -5.5269 -0.0173 -0.0058

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