GENERAL INFO

Title: 000155769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -612.955391913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9800 -1.6381 -0.8123 4.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1444 -83.5678 -80.6416 8.1901 -0.4767 -0.8754

JOB |

Energies

Energy Value Units
SCF Done: -612.955396294 Eh
Zero-point correction 0.266594 Eh
Thermal correction to Energy 0.282375 Eh
Thermal correction to Enthalpy 0.283320 Eh
Thermal correction to Gibbs Free Energy 0.222333 Eh
Sum of electronic and zero-point Energies -612.688802 Eh
Sum of electronic and thermal Energies -612.673021 Eh
Sum of electronic and thermal Enthalpies -612.672077 Eh
Sum of electronic and thermal Free Energies -612.733063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9691 1.6407 0.8585 4.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5647 -83.3592 -80.6878 -8.2107 0.1462 -1.0036

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