GENERAL INFO

Title: 000017406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.553520846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4923 -0.5354 -0.7673 1.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6591 -63.4551 -59.7620 9.1871 -1.4634 1.0849

JOB |

Energies

Energy Value Units
SCF Done: -424.553498792 Eh
Zero-point correction 0.255753 Eh
Thermal correction to Energy 0.267242 Eh
Thermal correction to Enthalpy 0.268186 Eh
Thermal correction to Gibbs Free Energy 0.219164 Eh
Sum of electronic and zero-point Energies -424.297746 Eh
Sum of electronic and thermal Energies -424.286257 Eh
Sum of electronic and thermal Enthalpies -424.285313 Eh
Sum of electronic and thermal Free Energies -424.334335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4937 -0.5460 -0.7574 1.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3298 -63.6759 -59.9495 9.1864 -2.0473 1.3815

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