GENERAL INFO

Title: 000077047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48309
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: -381.745976722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0332 -0.0063 -0.0015 4.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9742 -45.9164 -57.7949 0.0001 -0.0053 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -381.745976725 Eh
Zero-point correction 0.156978 Eh
Thermal correction to Energy 0.164841 Eh
Thermal correction to Enthalpy 0.165785 Eh
Thermal correction to Gibbs Free Energy 0.124939 Eh
Sum of electronic and zero-point Energies -381.588999 Eh
Sum of electronic and thermal Energies -381.581136 Eh
Sum of electronic and thermal Enthalpies -381.580192 Eh
Sum of electronic and thermal Free Energies -381.621038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0332 -0.0002 0.0015 4.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1093 -45.9165 -57.7949 0.0000 0.0042 0.0012

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