GENERAL INFO

Title: 000256308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162963
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: -514.794758726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 -1.1168 0.0362 1.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5129 -72.5084 -65.0789 -9.9332 0.1498 0.3335

JOB |

Energies

Energy Value Units
SCF Done: -514.794747157 Eh
Zero-point correction 0.154782 Eh
Thermal correction to Energy 0.165743 Eh
Thermal correction to Enthalpy 0.166687 Eh
Thermal correction to Gibbs Free Energy 0.116879 Eh
Sum of electronic and zero-point Energies -514.639965 Eh
Sum of electronic and thermal Energies -514.629004 Eh
Sum of electronic and thermal Enthalpies -514.628060 Eh
Sum of electronic and thermal Free Energies -514.677868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -1.1180 0.0008 1.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8948 -73.1943 -65.0665 -9.1502 -0.0015 0.0082

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