GENERAL INFO

Title: 000028834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22780
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: -518.074747771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4281 -2.3049 0.0896 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1374 -71.3218 -68.5913 -6.3202 1.2810 2.1255

JOB |

Energies

Energy Value Units
SCF Done: -518.074765011 Eh
Zero-point correction 0.206970 Eh
Thermal correction to Energy 0.218416 Eh
Thermal correction to Enthalpy 0.219360 Eh
Thermal correction to Gibbs Free Energy 0.168493 Eh
Sum of electronic and zero-point Energies -517.867795 Eh
Sum of electronic and thermal Energies -517.856349 Eh
Sum of electronic and thermal Enthalpies -517.855405 Eh
Sum of electronic and thermal Free Energies -517.906272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4207 -2.3111 -0.0172 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7425 -71.5051 -68.3997 -6.0618 0.9787 2.0033

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