GENERAL INFO

Title: 000192032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -686.632906218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4656 -3.8865 2.0284 5.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5331 -79.2639 -91.3086 10.3261 7.6279 -5.8416

JOB |

Energies

Energy Value Units
SCF Done: -686.632912531 Eh
Zero-point correction 0.234352 Eh
Thermal correction to Energy 0.249182 Eh
Thermal correction to Enthalpy 0.250126 Eh
Thermal correction to Gibbs Free Energy 0.189910 Eh
Sum of electronic and zero-point Energies -686.398560 Eh
Sum of electronic and thermal Energies -686.383731 Eh
Sum of electronic and thermal Enthalpies -686.382787 Eh
Sum of electronic and thermal Free Energies -686.443002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2801 4.3761 -0.9730 5.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2541 -77.6993 -91.1838 -7.3732 -8.2477 0.4454

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