GENERAL INFO

Title: 000034436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21247
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: -480.096950141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7715 -0.7013 0.0943 1.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4821 -57.7684 -70.0665 3.7714 -2.9833 -3.8431

JOB |

Energies

Energy Value Units
SCF Done: -480.096947720 Eh
Zero-point correction 0.201868 Eh
Thermal correction to Energy 0.213258 Eh
Thermal correction to Enthalpy 0.214202 Eh
Thermal correction to Gibbs Free Energy 0.165233 Eh
Sum of electronic and zero-point Energies -479.895079 Eh
Sum of electronic and thermal Energies -479.883690 Eh
Sum of electronic and thermal Enthalpies -479.882745 Eh
Sum of electronic and thermal Free Energies -479.931715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7648 0.6989 0.1921 1.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6794 -57.1452 -71.0826 4.5011 1.1784 2.1129

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