GENERAL INFO

Title: 000252484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2
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: -424.534002313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6074 0.5651 1.1206 1.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3316 -64.3390 -63.3912 -0.8042 0.8161 1.4251

JOB |

Energies

Energy Value Units
SCF Done: -424.533967462 Eh
Zero-point correction 0.254284 Eh
Thermal correction to Energy 0.265558 Eh
Thermal correction to Enthalpy 0.266502 Eh
Thermal correction to Gibbs Free Energy 0.217191 Eh
Sum of electronic and zero-point Energies -424.279684 Eh
Sum of electronic and thermal Energies -424.268409 Eh
Sum of electronic and thermal Enthalpies -424.267465 Eh
Sum of electronic and thermal Free Energies -424.316777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6529 -0.8818 0.8600 1.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4544 -63.4245 -64.3490 -0.4534 -1.2175 -1.3693

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