GENERAL INFO

Title: 000163812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100838
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: -685.447363753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5966 5.9524 0.0181 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8569 -90.1419 -89.4732 15.4709 -0.9310 1.4442

JOB |

Energies

Energy Value Units
SCF Done: -685.447352948 Eh
Zero-point correction 0.212726 Eh
Thermal correction to Energy 0.226304 Eh
Thermal correction to Enthalpy 0.227248 Eh
Thermal correction to Gibbs Free Energy 0.171197 Eh
Sum of electronic and zero-point Energies -685.234627 Eh
Sum of electronic and thermal Energies -685.221049 Eh
Sum of electronic and thermal Enthalpies -685.220105 Eh
Sum of electronic and thermal Free Energies -685.276156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0910 4.9197 1.1102 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9721 -99.2986 -89.8103 15.0637 2.4609 -1.9927

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