GENERAL INFO

Title: 000181602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -610.510861504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1839 -3.7700 -2.2915 4.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2603 -84.5524 -78.1156 -2.5713 -6.6736 -8.5293

JOB |

Energies

Energy Value Units
SCF Done: -610.510840269 Eh
Zero-point correction 0.226253 Eh
Thermal correction to Energy 0.237636 Eh
Thermal correction to Enthalpy 0.238580 Eh
Thermal correction to Gibbs Free Energy 0.187933 Eh
Sum of electronic and zero-point Energies -610.284587 Eh
Sum of electronic and thermal Energies -610.273204 Eh
Sum of electronic and thermal Enthalpies -610.272260 Eh
Sum of electronic and thermal Free Energies -610.322908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2021 -3.9720 -0.4869 4.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0625 -85.4024 -72.5050 8.0618 -3.5326 -1.6304

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