GENERAL INFO

Title: 000094582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -460.422465553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3799 -0.2348 -1.1887 2.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1298 -61.8711 -66.3353 1.8608 5.4680 -1.1984

JOB |

Energies

Energy Value Units
SCF Done: -460.422472655 Eh
Zero-point correction 0.223689 Eh
Thermal correction to Energy 0.236734 Eh
Thermal correction to Enthalpy 0.237678 Eh
Thermal correction to Gibbs Free Energy 0.185143 Eh
Sum of electronic and zero-point Energies -460.198784 Eh
Sum of electronic and thermal Energies -460.185739 Eh
Sum of electronic and thermal Enthalpies -460.184795 Eh
Sum of electronic and thermal Free Energies -460.237330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3246 0.0095 1.3138 2.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5558 -61.5974 -67.1994 -0.0067 -5.4944 -0.0049

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