GENERAL INFO

Title: 000086322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.222266683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6238 0.2768 0.4253 9.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6679 -60.2430 -72.9241 -0.0108 -1.4156 -2.6417

JOB |

Energies

Energy Value Units
SCF Done: -555.222274639 Eh
Zero-point correction 0.205527 Eh
Thermal correction to Energy 0.218117 Eh
Thermal correction to Enthalpy 0.219061 Eh
Thermal correction to Gibbs Free Energy 0.166832 Eh
Sum of electronic and zero-point Energies -555.016747 Eh
Sum of electronic and thermal Energies -555.004158 Eh
Sum of electronic and thermal Enthalpies -555.003214 Eh
Sum of electronic and thermal Free Energies -555.055443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5857 0.8570 -0.5055 9.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7555 -60.6268 -72.7871 2.4367 -1.4576 3.1327

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