GENERAL INFO

Title: 000052403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 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: -574.767181511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1581 -1.3621 0.2251 1.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5278 -72.7658 -73.0805 -0.4024 3.7919 1.3830

JOB |

Energies

Energy Value Units
SCF Done: -574.767200910 Eh
Zero-point correction 0.257021 Eh
Thermal correction to Energy 0.272665 Eh
Thermal correction to Enthalpy 0.273609 Eh
Thermal correction to Gibbs Free Energy 0.213928 Eh
Sum of electronic and zero-point Energies -574.510180 Eh
Sum of electronic and thermal Energies -574.494536 Eh
Sum of electronic and thermal Enthalpies -574.493592 Eh
Sum of electronic and thermal Free Energies -574.553273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1119 1.3585 0.4054 1.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7729 -72.2412 -73.2499 0.5128 -3.9687 -1.4153

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