GENERAL INFO

Title: 000229506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141538
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: -685.418692624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6210 2.8189 -0.8120 2.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2937 -84.7073 -89.9475 7.2957 0.4249 -0.6145

JOB |

Energies

Energy Value Units
SCF Done: -685.418681761 Eh
Zero-point correction 0.213336 Eh
Thermal correction to Energy 0.226035 Eh
Thermal correction to Enthalpy 0.226979 Eh
Thermal correction to Gibbs Free Energy 0.173466 Eh
Sum of electronic and zero-point Energies -685.205346 Eh
Sum of electronic and thermal Energies -685.192647 Eh
Sum of electronic and thermal Enthalpies -685.191703 Eh
Sum of electronic and thermal Free Energies -685.245216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6808 -2.8261 0.7357 2.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3081 -85.7349 -89.1460 5.3528 -4.2120 -1.7222

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