GENERAL INFO

Title: 000264224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2
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: -460.186203642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 4.9157 0.0197 4.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8949 -75.2065 -65.5550 0.0726 -7.8653 -0.0418

JOB |

Energies

Energy Value Units
SCF Done: -460.186203865 Eh
Zero-point correction 0.210663 Eh
Thermal correction to Energy 0.223635 Eh
Thermal correction to Enthalpy 0.224579 Eh
Thermal correction to Gibbs Free Energy 0.170887 Eh
Sum of electronic and zero-point Energies -459.975541 Eh
Sum of electronic and thermal Energies -459.962569 Eh
Sum of electronic and thermal Enthalpies -459.961625 Eh
Sum of electronic and thermal Free Energies -460.015317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 4.9157 0.0000 4.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8975 -76.2150 -65.5523 0.0010 -7.8593 0.0003

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