GENERAL INFO

Title: 000221131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130240
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: -589.891845569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3525 -0.7746 -0.9132 4.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4618 -64.7917 -73.1382 10.7657 0.5220 -0.8831

JOB |

Energies

Energy Value Units
SCF Done: -589.891837993 Eh
Zero-point correction 0.158996 Eh
Thermal correction to Energy 0.170574 Eh
Thermal correction to Enthalpy 0.171518 Eh
Thermal correction to Gibbs Free Energy 0.121016 Eh
Sum of electronic and zero-point Energies -589.732842 Eh
Sum of electronic and thermal Energies -589.721264 Eh
Sum of electronic and thermal Enthalpies -589.720320 Eh
Sum of electronic and thermal Free Energies -589.770822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3286 -0.9530 0.8568 4.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2110 -65.8672 -73.1444 -11.1479 0.7952 0.5706

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