GENERAL INFO

Title: 000093130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -592.031942004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7165 -2.6856 0.1197 5.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3282 -72.0894 -77.5399 7.0712 1.0168 1.4798

JOB |

Energies

Energy Value Units
SCF Done: -592.031938272 Eh
Zero-point correction 0.191845 Eh
Thermal correction to Energy 0.202488 Eh
Thermal correction to Enthalpy 0.203432 Eh
Thermal correction to Gibbs Free Energy 0.155169 Eh
Sum of electronic and zero-point Energies -591.840094 Eh
Sum of electronic and thermal Energies -591.829450 Eh
Sum of electronic and thermal Enthalpies -591.828506 Eh
Sum of electronic and thermal Free Energies -591.876769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6657 2.7741 0.0873 5.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3113 -72.0685 -77.4642 7.0014 -1.1878 -1.5862

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