GENERAL INFO

Title: 000089053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -685.461940350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 -2.2257 0.6824 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6808 -96.0946 -85.4861 2.2847 0.4839 1.2335

JOB |

Energies

Energy Value Units
SCF Done: -685.461942599 Eh
Zero-point correction 0.210933 Eh
Thermal correction to Energy 0.224287 Eh
Thermal correction to Enthalpy 0.225231 Eh
Thermal correction to Gibbs Free Energy 0.170057 Eh
Sum of electronic and zero-point Energies -685.251009 Eh
Sum of electronic and thermal Energies -685.237656 Eh
Sum of electronic and thermal Enthalpies -685.236712 Eh
Sum of electronic and thermal Free Energies -685.291886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1771 -2.2743 0.6454 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4913 -96.8923 -85.5460 -0.8659 0.0183 1.2459

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