GENERAL INFO

Title: 000283473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -592.096159711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0344 -0.4382 -0.9038 5.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9643 -72.1421 -77.5547 9.8721 -3.0432 -3.5463

JOB |

Energies

Energy Value Units
SCF Done: -592.096166926 Eh
Zero-point correction 0.189308 Eh
Thermal correction to Energy 0.201728 Eh
Thermal correction to Enthalpy 0.202672 Eh
Thermal correction to Gibbs Free Energy 0.149352 Eh
Sum of electronic and zero-point Energies -591.906859 Eh
Sum of electronic and thermal Energies -591.894439 Eh
Sum of electronic and thermal Enthalpies -591.893495 Eh
Sum of electronic and thermal Free Energies -591.946815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0968 -0.2277 -0.5667 5.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2024 -70.9566 -79.0046 10.6757 0.4448 -0.4690

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