GENERAL INFO

Title: 000089021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56072
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: -381.743872799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7747 0.2019 0.3792 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8694 -48.5435 -57.8222 3.8021 -2.9337 -0.8789

JOB |

Energies

Energy Value Units
SCF Done: -381.743878192 Eh
Zero-point correction 0.158661 Eh
Thermal correction to Energy 0.167502 Eh
Thermal correction to Enthalpy 0.168446 Eh
Thermal correction to Gibbs Free Energy 0.124729 Eh
Sum of electronic and zero-point Energies -381.585217 Eh
Sum of electronic and thermal Energies -381.576376 Eh
Sum of electronic and thermal Enthalpies -381.575432 Eh
Sum of electronic and thermal Free Energies -381.619150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7914 0.0756 0.3453 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8120 -48.1332 -58.0616 4.3200 -1.8375 0.4884

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