GENERAL INFO

Title: 000029376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22460
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: -460.481761731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2023 -3.1661 -2.6791 4.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4863 -63.6623 -66.5769 -2.4520 -1.5749 -1.2819

JOB |

Energies

Energy Value Units
SCF Done: -460.481747736 Eh
Zero-point correction 0.228555 Eh
Thermal correction to Energy 0.241559 Eh
Thermal correction to Enthalpy 0.242503 Eh
Thermal correction to Gibbs Free Energy 0.188098 Eh
Sum of electronic and zero-point Energies -460.253193 Eh
Sum of electronic and thermal Energies -460.240189 Eh
Sum of electronic and thermal Enthalpies -460.239245 Eh
Sum of electronic and thermal Free Energies -460.293650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8881 3.7228 2.0007 4.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1869 -64.6020 -65.4654 2.1612 0.7480 -1.3668

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