GENERAL INFO

Title: 000075957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.907134465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2366 1.4143 -0.4798 4.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1164 -57.8901 -67.8314 6.6196 -2.1284 1.1004

JOB |

Energies

Energy Value Units
SCF Done: -478.907131824 Eh
Zero-point correction 0.179043 Eh
Thermal correction to Energy 0.189111 Eh
Thermal correction to Enthalpy 0.190055 Eh
Thermal correction to Gibbs Free Energy 0.143326 Eh
Sum of electronic and zero-point Energies -478.728089 Eh
Sum of electronic and thermal Energies -478.718021 Eh
Sum of electronic and thermal Enthalpies -478.717077 Eh
Sum of electronic and thermal Free Energies -478.763806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2002 1.5054 0.5212 4.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5105 -58.2374 -67.8850 -7.0712 -2.2317 -1.1730

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