GENERAL INFO

Title: 000209721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -610.630988090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0869 2.9145 -1.5143 8.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5756 -67.6657 -79.7763 -7.4368 4.3612 -5.4599

JOB |

Energies

Energy Value Units
SCF Done: -610.630994580 Eh
Zero-point correction 0.219022 Eh
Thermal correction to Energy 0.231608 Eh
Thermal correction to Enthalpy 0.232552 Eh
Thermal correction to Gibbs Free Energy 0.179679 Eh
Sum of electronic and zero-point Energies -610.411972 Eh
Sum of electronic and thermal Energies -610.399386 Eh
Sum of electronic and thermal Enthalpies -610.398442 Eh
Sum of electronic and thermal Free Energies -610.451316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1351 -3.9709 0.0014 9.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4114 -64.3579 -82.0496 7.3465 0.0189 0.0019

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