GENERAL INFO

Title: 000026934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.082867327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7641 0.8814 -1.6007 2.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7624 -60.5259 -66.5814 2.0889 -5.9279 -0.6924

JOB |

Energies

Energy Value Units
SCF Done: -480.082843397 Eh
Zero-point correction 0.202311 Eh
Thermal correction to Energy 0.213523 Eh
Thermal correction to Enthalpy 0.214468 Eh
Thermal correction to Gibbs Free Energy 0.165538 Eh
Sum of electronic and zero-point Energies -479.880533 Eh
Sum of electronic and thermal Energies -479.869320 Eh
Sum of electronic and thermal Enthalpies -479.868376 Eh
Sum of electronic and thermal Free Energies -479.917305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7258 0.8134 -1.6769 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9543 -60.5581 -66.8159 1.6942 -5.8363 -0.9355

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