GENERAL INFO

Title: 000072893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45360
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: -518.176786588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3038 3.7698 0.3227 3.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0332 -69.0005 -75.5142 12.1901 1.7507 0.9911

JOB |

Energies

Energy Value Units
SCF Done: -518.176791388 Eh
Zero-point correction 0.207342 Eh
Thermal correction to Energy 0.218893 Eh
Thermal correction to Enthalpy 0.219837 Eh
Thermal correction to Gibbs Free Energy 0.167931 Eh
Sum of electronic and zero-point Energies -517.969449 Eh
Sum of electronic and thermal Energies -517.957898 Eh
Sum of electronic and thermal Enthalpies -517.956954 Eh
Sum of electronic and thermal Free Energies -518.008860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2237 3.7794 0.2724 3.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5213 -69.4211 -75.5403 12.0289 1.6601 0.8303

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