GENERAL INFO

Title: 000268759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164157
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: -514.789386332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1528 -2.9541 -2.9057 4.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7851 -68.4390 -67.7653 4.6153 4.5314 -2.9245

JOB |

Energies

Energy Value Units
SCF Done: -514.789392645 Eh
Zero-point correction 0.154548 Eh
Thermal correction to Energy 0.165478 Eh
Thermal correction to Enthalpy 0.166422 Eh
Thermal correction to Gibbs Free Energy 0.116605 Eh
Sum of electronic and zero-point Energies -514.634845 Eh
Sum of electronic and thermal Energies -514.623915 Eh
Sum of electronic and thermal Enthalpies -514.622971 Eh
Sum of electronic and thermal Free Energies -514.672787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1968 -4.1202 0.0009 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7608 -68.4168 -65.1737 -5.9335 0.0013 0.0064

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