GENERAL INFO

Title: 000004786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4704
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: -480.078280080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5827 -0.9811 0.1953 2.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5459 -65.2885 -65.4168 -2.5074 -2.4048 -4.4253

JOB |

Energies

Energy Value Units
SCF Done: -480.078268769 Eh
Zero-point correction 0.201915 Eh
Thermal correction to Energy 0.213163 Eh
Thermal correction to Enthalpy 0.214107 Eh
Thermal correction to Gibbs Free Energy 0.164867 Eh
Sum of electronic and zero-point Energies -479.876354 Eh
Sum of electronic and thermal Energies -479.865106 Eh
Sum of electronic and thermal Enthalpies -479.864161 Eh
Sum of electronic and thermal Free Energies -479.913401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5619 1.0436 -0.1382 2.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3276 -64.8336 -65.9624 2.3244 2.5094 -4.4411

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