GENERAL INFO

Title: 000259193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160406
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: -685.463600802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2110 3.7262 2.3712 4.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2059 -73.1750 -87.7037 12.7670 8.3736 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -685.463614070 Eh
Zero-point correction 0.213447 Eh
Thermal correction to Energy 0.227141 Eh
Thermal correction to Enthalpy 0.228085 Eh
Thermal correction to Gibbs Free Energy 0.172020 Eh
Sum of electronic and zero-point Energies -685.250167 Eh
Sum of electronic and thermal Energies -685.236473 Eh
Sum of electronic and thermal Enthalpies -685.235529 Eh
Sum of electronic and thermal Free Energies -685.291594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2904 4.0967 1.5884 4.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1403 -72.6864 -85.5851 14.2648 3.6345 0.4130

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