GENERAL INFO

Title: 000265403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166655
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: -685.360142262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1502 0.5795 -0.0623 2.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5075 -90.1480 -89.7096 -13.0924 0.2105 -0.6379

JOB |

Energies

Energy Value Units
SCF Done: -685.360132692 Eh
Zero-point correction 0.207476 Eh
Thermal correction to Energy 0.222283 Eh
Thermal correction to Enthalpy 0.223227 Eh
Thermal correction to Gibbs Free Energy 0.165543 Eh
Sum of electronic and zero-point Energies -685.152656 Eh
Sum of electronic and thermal Energies -685.137849 Eh
Sum of electronic and thermal Enthalpies -685.136905 Eh
Sum of electronic and thermal Free Energies -685.194590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1277 0.6605 0.0250 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1574 -88.9878 -89.6941 -13.8607 -0.0020 0.0493

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