GENERAL INFO

Title: 000076543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -440.853735670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6515 1.5206 0.0070 3.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7513 -51.6476 -64.9141 6.3343 -0.0231 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -440.853736001 Eh
Zero-point correction 0.172456 Eh
Thermal correction to Energy 0.183246 Eh
Thermal correction to Enthalpy 0.184190 Eh
Thermal correction to Gibbs Free Energy 0.137529 Eh
Sum of electronic and zero-point Energies -440.681280 Eh
Sum of electronic and thermal Energies -440.670490 Eh
Sum of electronic and thermal Enthalpies -440.669546 Eh
Sum of electronic and thermal Free Energies -440.716207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6179 1.5777 -0.0071 3.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7083 -51.9621 -64.9140 -6.4335 -0.0227 0.0018

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