GENERAL INFO

Title: 000070528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47007
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: -610.577545709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0822 1.3799 -1.3853 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5339 -92.0633 -78.0971 3.7595 -4.2727 -0.7446

JOB |

Energies

Energy Value Units
SCF Done: -610.577544177 Eh
Zero-point correction 0.223130 Eh
Thermal correction to Energy 0.236886 Eh
Thermal correction to Enthalpy 0.237830 Eh
Thermal correction to Gibbs Free Energy 0.181431 Eh
Sum of electronic and zero-point Energies -610.354414 Eh
Sum of electronic and thermal Energies -610.340658 Eh
Sum of electronic and thermal Enthalpies -610.339714 Eh
Sum of electronic and thermal Free Energies -610.396113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0971 -1.3187 1.4008 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6609 -92.2195 -78.1464 -3.3261 4.3675 -0.5153

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