GENERAL INFO

Title: 000021332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -517.330291962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4394 -0.8428 0.5234 3.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3512 -52.2160 -69.6141 1.7748 2.4577 -0.7819

JOB |

Energies

Energy Value Units
SCF Done: -517.330294138 Eh
Zero-point correction 0.198859 Eh
Thermal correction to Energy 0.209857 Eh
Thermal correction to Enthalpy 0.210801 Eh
Thermal correction to Gibbs Free Energy 0.161903 Eh
Sum of electronic and zero-point Energies -517.131435 Eh
Sum of electronic and thermal Energies -517.120437 Eh
Sum of electronic and thermal Enthalpies -517.119493 Eh
Sum of electronic and thermal Free Energies -517.168391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7457 0.7416 -0.5926 2.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1562 -52.4001 -69.5352 -1.8206 -1.9911 -1.5849

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