GENERAL INFO

Title: 000231558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139973
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: -685.420294192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5437 -0.1531 -0.1631 0.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3304 -72.5643 -90.1779 0.7294 -1.6442 1.2350

JOB |

Energies

Energy Value Units
SCF Done: -685.420335433 Eh
Zero-point correction 0.212057 Eh
Thermal correction to Energy 0.226047 Eh
Thermal correction to Enthalpy 0.226991 Eh
Thermal correction to Gibbs Free Energy 0.171789 Eh
Sum of electronic and zero-point Energies -685.208279 Eh
Sum of electronic and thermal Energies -685.194289 Eh
Sum of electronic and thermal Enthalpies -685.193345 Eh
Sum of electronic and thermal Free Energies -685.248547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5599 -0.0707 0.1654 0.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1254 -73.0757 -89.9582 -1.6918 -1.4325 -2.3675

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