GENERAL INFO

Title: 000012817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10518
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: -610.586470708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8311 0.2854 0.0000 3.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3793 -92.0330 -75.8098 6.4517 0.0059 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -610.586474093 Eh
Zero-point correction 0.225653 Eh
Thermal correction to Energy 0.237674 Eh
Thermal correction to Enthalpy 0.238618 Eh
Thermal correction to Gibbs Free Energy 0.187965 Eh
Sum of electronic and zero-point Energies -610.360821 Eh
Sum of electronic and thermal Energies -610.348800 Eh
Sum of electronic and thermal Enthalpies -610.347856 Eh
Sum of electronic and thermal Free Energies -610.398509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8350 -0.2270 0.0002 3.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9124 -92.2348 -75.8099 6.1854 0.0004 0.0002

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