GENERAL INFO

Title: 000143140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 1
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: -499.649763355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7054 1.4843 -0.0013 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5799 -75.0160 -68.2411 -1.9683 -0.0043 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -499.649754394 Eh
Zero-point correction 0.252405 Eh
Thermal correction to Energy 0.266690 Eh
Thermal correction to Enthalpy 0.267634 Eh
Thermal correction to Gibbs Free Energy 0.212414 Eh
Sum of electronic and zero-point Energies -499.397349 Eh
Sum of electronic and thermal Energies -499.383065 Eh
Sum of electronic and thermal Enthalpies -499.382121 Eh
Sum of electronic and thermal Free Energies -499.437341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7284 1.4732 -0.0009 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5254 -74.9899 -68.2411 -1.7752 0.0013 -0.0002

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