GENERAL INFO

Title: 000269726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163426
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: -685.378007893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7341 -4.9701 1.0026 5.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1918 -98.4136 -95.5080 6.0886 -2.1579 10.5155

JOB |

Energies

Energy Value Units
SCF Done: -685.378042616 Eh
Zero-point correction 0.211790 Eh
Thermal correction to Energy 0.225267 Eh
Thermal correction to Enthalpy 0.226211 Eh
Thermal correction to Gibbs Free Energy 0.171478 Eh
Sum of electronic and zero-point Energies -685.166253 Eh
Sum of electronic and thermal Energies -685.152776 Eh
Sum of electronic and thermal Enthalpies -685.151831 Eh
Sum of electronic and thermal Free Energies -685.206565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4093 4.7562 1.8593 5.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8531 -108.5505 -86.3914 -3.1784 -3.3326 2.5820

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