GENERAL INFO

Title: 000001574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 1
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: -611.496517255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0143 -0.9197 -0.5618 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5028 -58.9527 -86.3803 -2.9109 2.5536 1.7178

JOB |

Energies

Energy Value Units
SCF Done: -611.496514858 Eh
Zero-point correction 0.230196 Eh
Thermal correction to Energy 0.244220 Eh
Thermal correction to Enthalpy 0.245164 Eh
Thermal correction to Gibbs Free Energy 0.189306 Eh
Sum of electronic and zero-point Energies -611.266318 Eh
Sum of electronic and thermal Energies -611.252295 Eh
Sum of electronic and thermal Enthalpies -611.251351 Eh
Sum of electronic and thermal Free Energies -611.307209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0100 0.9190 0.5785 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8804 -59.0401 -86.2814 3.2721 -2.3906 2.6959

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