GENERAL INFO

Title: 000145358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -462.578254298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2885 -0.0001 1.4766 1.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5928 -72.4285 -70.2180 -0.0004 0.7766 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -462.578262696 Eh
Zero-point correction 0.264076 Eh
Thermal correction to Energy 0.273909 Eh
Thermal correction to Enthalpy 0.274853 Eh
Thermal correction to Gibbs Free Energy 0.229989 Eh
Sum of electronic and zero-point Energies -462.314187 Eh
Sum of electronic and thermal Energies -462.304354 Eh
Sum of electronic and thermal Enthalpies -462.303410 Eh
Sum of electronic and thermal Free Energies -462.348274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2784 0.0001 -1.4785 1.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5884 -72.4284 -70.3103 0.0000 -0.7615 0.0002

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