GENERAL INFO

Title: 000297420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187114
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: -685.473504214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9499 -4.7497 0.1694 5.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9101 -90.0509 -91.3208 -2.0566 -0.8115 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -685.473516019 Eh
Zero-point correction 0.212435 Eh
Thermal correction to Energy 0.226532 Eh
Thermal correction to Enthalpy 0.227476 Eh
Thermal correction to Gibbs Free Energy 0.169879 Eh
Sum of electronic and zero-point Energies -685.261081 Eh
Sum of electronic and thermal Energies -685.246984 Eh
Sum of electronic and thermal Enthalpies -685.246040 Eh
Sum of electronic and thermal Free Energies -685.303637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1690 4.4060 1.3553 5.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7442 -90.2926 -90.6398 -1.8792 -0.9766 1.2411

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