GENERAL INFO

Title: 000075171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -461.592604926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5525 0.0179 -1.3589 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3469 -60.7476 -66.2671 -3.4654 9.6271 3.0819

JOB |

Energies

Energy Value Units
SCF Done: -461.592602299 Eh
Zero-point correction 0.249289 Eh
Thermal correction to Energy 0.262795 Eh
Thermal correction to Enthalpy 0.263739 Eh
Thermal correction to Gibbs Free Energy 0.208636 Eh
Sum of electronic and zero-point Energies -461.343313 Eh
Sum of electronic and thermal Energies -461.329808 Eh
Sum of electronic and thermal Enthalpies -461.328864 Eh
Sum of electronic and thermal Free Energies -461.383967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5688 0.2574 1.3154 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3053 -62.0381 -65.0108 5.1974 8.7968 -3.9717

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