GENERAL INFO

Title: 000145009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -384.048934464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1706 -0.0936 -0.3005 1.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7128 -56.9910 -57.3987 -0.1302 1.3522 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -384.048922839 Eh
Zero-point correction 0.198876 Eh
Thermal correction to Energy 0.210385 Eh
Thermal correction to Enthalpy 0.211329 Eh
Thermal correction to Gibbs Free Energy 0.160248 Eh
Sum of electronic and zero-point Energies -383.850047 Eh
Sum of electronic and thermal Energies -383.838538 Eh
Sum of electronic and thermal Enthalpies -383.837594 Eh
Sum of electronic and thermal Free Energies -383.888675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1757 0.2016 -0.2144 1.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7876 -57.0502 -57.2781 0.8303 -1.1560 0.1356

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