GENERAL INFO

Title: 000141142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -423.330592125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3802 -63.4259 -63.9267 0.0000 5.7027 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -423.330591650 Eh
Zero-point correction 0.226260 Eh
Thermal correction to Energy 0.239087 Eh
Thermal correction to Enthalpy 0.240031 Eh
Thermal correction to Gibbs Free Energy 0.186827 Eh
Sum of electronic and zero-point Energies -423.104331 Eh
Sum of electronic and thermal Energies -423.091505 Eh
Sum of electronic and thermal Enthalpies -423.090561 Eh
Sum of electronic and thermal Free Energies -423.143764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1936 -63.4261 -64.1128 0.0007 5.5416 -0.0001

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