GENERAL INFO

Title: 000084431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 2
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: -592.068122023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3282 1.4794 -0.6140 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0338 -68.3001 -79.9579 5.1353 -1.9624 1.0084

JOB |

Energies

Energy Value Units
SCF Done: -592.068128712 Eh
Zero-point correction 0.189718 Eh
Thermal correction to Energy 0.201746 Eh
Thermal correction to Enthalpy 0.202690 Eh
Thermal correction to Gibbs Free Energy 0.151929 Eh
Sum of electronic and zero-point Energies -591.878410 Eh
Sum of electronic and thermal Energies -591.866383 Eh
Sum of electronic and thermal Enthalpies -591.865439 Eh
Sum of electronic and thermal Free Energies -591.916200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3409 -1.5228 0.4608 2.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7165 -68.7319 -79.6702 -5.3386 1.3757 2.1625

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