GENERAL INFO

Title: 000283841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2
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: -514.813855720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1666 0.3334 -0.1204 3.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5528 -62.5982 -68.3413 -6.9684 -0.6275 0.0580

JOB |

Energies

Energy Value Units
SCF Done: -514.813870744 Eh
Zero-point correction 0.156418 Eh
Thermal correction to Energy 0.166786 Eh
Thermal correction to Enthalpy 0.167730 Eh
Thermal correction to Gibbs Free Energy 0.120402 Eh
Sum of electronic and zero-point Energies -514.657452 Eh
Sum of electronic and thermal Energies -514.647085 Eh
Sum of electronic and thermal Enthalpies -514.646141 Eh
Sum of electronic and thermal Free Energies -514.693469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1615 0.3983 0.0031 3.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4083 -62.8422 -68.3657 -6.5477 0.0055 0.0012

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