GENERAL INFO

Title: 000255403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156560
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: -685.427783639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3120 -4.6114 2.8910 6.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5300 -93.0130 -90.7479 -0.7464 -0.5711 1.8458

JOB |

Energies

Energy Value Units
SCF Done: -685.427815605 Eh
Zero-point correction 0.210113 Eh
Thermal correction to Energy 0.224286 Eh
Thermal correction to Enthalpy 0.225230 Eh
Thermal correction to Gibbs Free Energy 0.167321 Eh
Sum of electronic and zero-point Energies -685.217702 Eh
Sum of electronic and thermal Energies -685.203529 Eh
Sum of electronic and thermal Enthalpies -685.202585 Eh
Sum of electronic and thermal Free Energies -685.260494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9030 5.0358 0.0039 6.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4798 -92.0005 -89.6704 1.0631 -0.0085 -0.0210

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