GENERAL INFO

Title: 000269421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2
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: -461.352984702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0103 -1.1504 1.0277 1.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9828 -68.0930 -66.3237 2.8978 -1.9554 -0.1984

JOB |

Energies

Energy Value Units
SCF Done: -461.353025133 Eh
Zero-point correction 0.235255 Eh
Thermal correction to Energy 0.247269 Eh
Thermal correction to Enthalpy 0.248213 Eh
Thermal correction to Gibbs Free Energy 0.196812 Eh
Sum of electronic and zero-point Energies -461.117770 Eh
Sum of electronic and thermal Energies -461.105756 Eh
Sum of electronic and thermal Enthalpies -461.104812 Eh
Sum of electronic and thermal Free Energies -461.156213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9948 1.4618 0.5198 1.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3111 -66.5570 -67.7109 -2.9953 -1.7089 -0.5440

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