GENERAL INFO

Title: 000125156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -518.153409461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3616 1.3042 -0.4644 1.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9529 -68.8350 -73.2971 -8.0083 2.9906 0.4859

JOB |

Energies

Energy Value Units
SCF Done: -518.153387799 Eh
Zero-point correction 0.210043 Eh
Thermal correction to Energy 0.220809 Eh
Thermal correction to Enthalpy 0.221753 Eh
Thermal correction to Gibbs Free Energy 0.174361 Eh
Sum of electronic and zero-point Energies -517.943345 Eh
Sum of electronic and thermal Energies -517.932579 Eh
Sum of electronic and thermal Enthalpies -517.931634 Eh
Sum of electronic and thermal Free Energies -517.979026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3083 1.3539 0.4753 1.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1013 -69.3421 -73.3568 7.6209 2.8219 -0.6702

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