GENERAL INFO

Title: 000083275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55504
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: -381.713894452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0565 -0.0013 -1.8872 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2576 -45.5634 -58.2062 0.0034 5.5216 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -381.713897991 Eh
Zero-point correction 0.159295 Eh
Thermal correction to Energy 0.168003 Eh
Thermal correction to Enthalpy 0.168947 Eh
Thermal correction to Gibbs Free Energy 0.125148 Eh
Sum of electronic and zero-point Energies -381.554603 Eh
Sum of electronic and thermal Energies -381.545895 Eh
Sum of electronic and thermal Enthalpies -381.544951 Eh
Sum of electronic and thermal Free Energies -381.588750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0991 -0.0008 1.8165 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0059 -45.5633 -58.4897 -0.0013 5.3142 0.0024

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