GENERAL INFO

Title: 000262127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.437296366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 -1.7851 -1.1618 2.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9918 -88.6719 -93.6387 9.1859 10.7487 -11.7951

JOB |

Energies

Energy Value Units
SCF Done: -685.437272824 Eh
Zero-point correction 0.211959 Eh
Thermal correction to Energy 0.226360 Eh
Thermal correction to Enthalpy 0.227304 Eh
Thermal correction to Gibbs Free Energy 0.167034 Eh
Sum of electronic and zero-point Energies -685.225314 Eh
Sum of electronic and thermal Energies -685.210913 Eh
Sum of electronic and thermal Enthalpies -685.209969 Eh
Sum of electronic and thermal Free Energies -685.270238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 -2.0329 0.6355 2.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8033 -95.4714 -86.2286 -12.2567 8.3909 10.5836

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