GENERAL INFO

Title: 000178096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -381.728735032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3675 -1.7373 0.1751 1.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8521 -42.9193 -56.3442 -2.0736 -1.5438 -0.1333

JOB |

Energies

Energy Value Units
SCF Done: -381.728724315 Eh
Zero-point correction 0.159621 Eh
Thermal correction to Energy 0.168402 Eh
Thermal correction to Enthalpy 0.169347 Eh
Thermal correction to Gibbs Free Energy 0.126530 Eh
Sum of electronic and zero-point Energies -381.569104 Eh
Sum of electronic and thermal Energies -381.560322 Eh
Sum of electronic and thermal Enthalpies -381.559378 Eh
Sum of electronic and thermal Free Energies -381.602195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2701 1.7634 0.0363 1.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5943 -43.3280 -56.2174 -2.6084 1.7161 -0.9623

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