GENERAL INFO

Title: 000211808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.527872745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0735 -1.4115 0.7906 2.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6122 -79.9100 -82.3144 8.2482 -1.5592 -4.3132

JOB |

Energies

Energy Value Units
SCF Done: -648.527887471 Eh
Zero-point correction 0.228102 Eh
Thermal correction to Energy 0.242396 Eh
Thermal correction to Enthalpy 0.243340 Eh
Thermal correction to Gibbs Free Energy 0.184277 Eh
Sum of electronic and zero-point Energies -648.299785 Eh
Sum of electronic and thermal Energies -648.285491 Eh
Sum of electronic and thermal Enthalpies -648.284547 Eh
Sum of electronic and thermal Free Energies -648.343610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9588 1.7547 0.0283 2.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5211 -78.1504 -85.4914 -8.9878 -2.7467 -1.5218

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