GENERAL INFO

Title: 000090397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.521085892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6955 -2.4327 -1.4285 3.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1220 -84.8336 -85.5165 -3.1302 -0.8766 -0.9986

JOB |

Energies

Energy Value Units
SCF Done: -632.521062214 Eh
Zero-point correction 0.238816 Eh
Thermal correction to Energy 0.253437 Eh
Thermal correction to Enthalpy 0.254381 Eh
Thermal correction to Gibbs Free Energy 0.195293 Eh
Sum of electronic and zero-point Energies -632.282247 Eh
Sum of electronic and thermal Energies -632.267625 Eh
Sum of electronic and thermal Enthalpies -632.266681 Eh
Sum of electronic and thermal Free Energies -632.325770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6152 -2.3806 1.6484 3.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9471 -84.5659 -85.9800 1.7562 -0.8253 1.0937

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