GENERAL INFO

Title: 000061201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -461.398160785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3133 -1.7087 0.1094 4.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4253 -65.2849 -68.5175 6.6908 -4.4904 1.1011

JOB |

Energies

Energy Value Units
SCF Done: -461.398313386 Eh
Zero-point correction 0.237797 Eh
Thermal correction to Energy 0.249419 Eh
Thermal correction to Enthalpy 0.250363 Eh
Thermal correction to Gibbs Free Energy 0.199308 Eh
Sum of electronic and zero-point Energies -461.160517 Eh
Sum of electronic and thermal Energies -461.148894 Eh
Sum of electronic and thermal Enthalpies -461.147950 Eh
Sum of electronic and thermal Free Energies -461.199005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2286 -1.9013 0.2047 4.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8258 -65.9743 -68.6083 8.1960 -4.7475 1.0756

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