GENERAL INFO

Title: 000247753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO3
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: -589.977543356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4855 -2.0554 0.3724 4.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6901 -70.2200 -73.6290 8.0705 0.4894 0.1192

JOB |

Energies

Energy Value Units
SCF Done: -589.977538317 Eh
Zero-point correction 0.160753 Eh
Thermal correction to Energy 0.171810 Eh
Thermal correction to Enthalpy 0.172755 Eh
Thermal correction to Gibbs Free Energy 0.124141 Eh
Sum of electronic and zero-point Energies -589.816785 Eh
Sum of electronic and thermal Energies -589.805728 Eh
Sum of electronic and thermal Enthalpies -589.804784 Eh
Sum of electronic and thermal Free Energies -589.853397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5099 -2.0355 -0.0025 4.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8971 -70.1085 -73.6420 8.2388 0.0161 -0.0091

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