GENERAL INFO

Title: 000110478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -684.615220887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2779 -1.9667 0.0405 9.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7792 -63.5653 -73.6736 -6.5439 0.0327 -0.3362

JOB |

Energies

Energy Value Units
SCF Done: -684.615218428 Eh
Zero-point correction 0.202095 Eh
Thermal correction to Energy 0.214586 Eh
Thermal correction to Enthalpy 0.215530 Eh
Thermal correction to Gibbs Free Energy 0.163350 Eh
Sum of electronic and zero-point Energies -684.413123 Eh
Sum of electronic and thermal Energies -684.400633 Eh
Sum of electronic and thermal Enthalpies -684.399689 Eh
Sum of electronic and thermal Free Energies -684.451869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4387 -2.0231 -0.0101 9.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9918 -63.6704 -73.6822 -6.5080 -0.0304 -0.0986

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