GENERAL INFO

Title: 000074865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -440.833252525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9240 -1.7307 1.1812 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2688 -51.3024 -62.5878 -0.6839 1.9228 -0.5739

JOB |

Energies

Energy Value Units
SCF Done: -440.833246423 Eh
Zero-point correction 0.174631 Eh
Thermal correction to Energy 0.184618 Eh
Thermal correction to Enthalpy 0.185562 Eh
Thermal correction to Gibbs Free Energy 0.139196 Eh
Sum of electronic and zero-point Energies -440.658616 Eh
Sum of electronic and thermal Energies -440.648628 Eh
Sum of electronic and thermal Enthalpies -440.647684 Eh
Sum of electronic and thermal Free Energies -440.694051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8609 1.8087 -1.1103 2.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9569 -51.4545 -62.6784 0.6361 -1.7194 0.0505

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