GENERAL INFO

Title: 000100784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81249
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: -612.952864537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -6.1222 -0.0015 6.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1384 -77.9321 -75.9009 -0.0006 6.2831 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -612.952872491 Eh
Zero-point correction 0.266344 Eh
Thermal correction to Energy 0.282631 Eh
Thermal correction to Enthalpy 0.283575 Eh
Thermal correction to Gibbs Free Energy 0.217506 Eh
Sum of electronic and zero-point Energies -612.686529 Eh
Sum of electronic and thermal Energies -612.670242 Eh
Sum of electronic and thermal Enthalpies -612.669298 Eh
Sum of electronic and thermal Free Energies -612.735367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -6.1222 0.0014 6.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9350 -78.4325 -76.1043 0.0016 6.8713 0.0007

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