GENERAL INFO

Title: 000006826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.063066573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5224 -0.5232 0.0237 0.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8647 -64.8942 -74.3454 5.0861 -0.5673 -0.1697

JOB |

Energies

Energy Value Units
SCF Done: -554.063048009 Eh
Zero-point correction 0.184493 Eh
Thermal correction to Energy 0.196155 Eh
Thermal correction to Enthalpy 0.197099 Eh
Thermal correction to Gibbs Free Energy 0.146920 Eh
Sum of electronic and zero-point Energies -553.878555 Eh
Sum of electronic and thermal Energies -553.866893 Eh
Sum of electronic and thermal Enthalpies -553.865949 Eh
Sum of electronic and thermal Free Energies -553.916128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5708 -0.4709 0.0086 0.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8685 -65.8667 -74.3622 4.1162 -0.0166 -0.0376

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