GENERAL INFO

Title: 000253552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2
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: -463.762493359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 1.5012 -1.2528 2.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5867 -68.3485 -68.8342 -7.4276 2.7092 -0.0591

JOB |

Energies

Energy Value Units
SCF Done: -463.762453999 Eh
Zero-point correction 0.277562 Eh
Thermal correction to Energy 0.292420 Eh
Thermal correction to Enthalpy 0.293364 Eh
Thermal correction to Gibbs Free Energy 0.233530 Eh
Sum of electronic and zero-point Energies -463.484892 Eh
Sum of electronic and thermal Energies -463.470034 Eh
Sum of electronic and thermal Enthalpies -463.469090 Eh
Sum of electronic and thermal Free Energies -463.528924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 -1.1460 1.5471 2.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7376 -68.8080 -69.4149 6.5741 -4.4736 0.4637

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