GENERAL INFO

Title: 000248479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150544
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: -685.375719724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1954 1.3343 -3.8320 4.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5895 -98.1796 -87.0185 -3.0006 9.7853 -1.7475

JOB |

Energies

Energy Value Units
SCF Done: -685.375703796 Eh
Zero-point correction 0.207519 Eh
Thermal correction to Energy 0.222317 Eh
Thermal correction to Enthalpy 0.223261 Eh
Thermal correction to Gibbs Free Energy 0.161709 Eh
Sum of electronic and zero-point Energies -685.168185 Eh
Sum of electronic and thermal Energies -685.153387 Eh
Sum of electronic and thermal Enthalpies -685.152443 Eh
Sum of electronic and thermal Free Energies -685.213995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5380 3.5239 -1.7635 4.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4325 -87.5093 -93.3525 -9.0018 3.7605 -7.3763

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