GENERAL INFO

Title: 000145634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -422.152804840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9558 0.6308 0.1159 3.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6058 -55.4857 -63.7495 1.7072 -0.0309 0.5215

JOB |

Energies

Energy Value Units
SCF Done: -422.152798861 Eh
Zero-point correction 0.207348 Eh
Thermal correction to Energy 0.218308 Eh
Thermal correction to Enthalpy 0.219252 Eh
Thermal correction to Gibbs Free Energy 0.171752 Eh
Sum of electronic and zero-point Energies -421.945451 Eh
Sum of electronic and thermal Energies -421.934491 Eh
Sum of electronic and thermal Enthalpies -421.933547 Eh
Sum of electronic and thermal Free Energies -421.981047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8962 0.8709 -0.0488 3.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5440 -55.3839 -63.7788 -0.4637 -0.0770 -0.0145

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