GENERAL INFO

Title: 000233394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2
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: -384.074060797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6748 1.9307 -0.9242 3.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3445 -57.8677 -54.1839 -8.4489 3.2960 2.6231

JOB |

Energies

Energy Value Units
SCF Done: -384.074094699 Eh
Zero-point correction 0.199756 Eh
Thermal correction to Energy 0.211094 Eh
Thermal correction to Enthalpy 0.212038 Eh
Thermal correction to Gibbs Free Energy 0.163999 Eh
Sum of electronic and zero-point Energies -383.874338 Eh
Sum of electronic and thermal Energies -383.863001 Eh
Sum of electronic and thermal Enthalpies -383.862057 Eh
Sum of electronic and thermal Free Energies -383.910096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0664 2.3580 1.3804 3.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8904 -61.4012 -55.7911 8.5935 4.2200 -4.9184

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