GENERAL INFO

Title: 000089227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58208
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: -518.124231570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0471 -1.8140 0.3124 2.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8769 -68.7792 -74.1552 -0.9339 2.5511 -2.4199

JOB |

Energies

Energy Value Units
SCF Done: -518.124226775 Eh
Zero-point correction 0.210234 Eh
Thermal correction to Energy 0.220668 Eh
Thermal correction to Enthalpy 0.221613 Eh
Thermal correction to Gibbs Free Energy 0.173500 Eh
Sum of electronic and zero-point Energies -517.913993 Eh
Sum of electronic and thermal Energies -517.903558 Eh
Sum of electronic and thermal Enthalpies -517.902614 Eh
Sum of electronic and thermal Free Energies -517.950727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0630 1.8000 0.2871 2.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4326 -68.8313 -74.2164 -0.5797 -2.2893 2.3870

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