GENERAL INFO

Title: 000232627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138972
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: -461.388599882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6260 0.1140 0.3532 2.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2641 -66.6017 -68.2811 0.2185 -1.3846 4.3446

JOB |

Energies

Energy Value Units
SCF Done: -461.388580555 Eh
Zero-point correction 0.235327 Eh
Thermal correction to Energy 0.247658 Eh
Thermal correction to Enthalpy 0.248602 Eh
Thermal correction to Gibbs Free Energy 0.195602 Eh
Sum of electronic and zero-point Energies -461.153254 Eh
Sum of electronic and thermal Energies -461.140923 Eh
Sum of electronic and thermal Enthalpies -461.139978 Eh
Sum of electronic and thermal Free Energies -461.192978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6347 0.3014 -0.0138 2.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0800 -64.8500 -70.1132 1.1810 -0.7242 3.5586

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