GENERAL INFO

Title: 000138885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71720
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: -554.050752321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8476 -1.6960 -1.6178 2.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2242 -71.9044 -71.8048 -2.8626 -2.0679 2.4495

JOB |

Energies

Energy Value Units
SCF Done: -554.050757129 Eh
Zero-point correction 0.183539 Eh
Thermal correction to Energy 0.195541 Eh
Thermal correction to Enthalpy 0.196486 Eh
Thermal correction to Gibbs Free Energy 0.143201 Eh
Sum of electronic and zero-point Energies -553.867219 Eh
Sum of electronic and thermal Energies -553.855216 Eh
Sum of electronic and thermal Enthalpies -553.854272 Eh
Sum of electronic and thermal Free Energies -553.907556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7339 2.4287 -0.0337 2.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2808 -68.6850 -74.3211 3.9738 -0.0558 0.1780

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