GENERAL INFO

Title: 000226830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143685
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: -589.846635541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1070 -2.9999 -0.3639 3.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4545 -69.8244 -70.4956 -15.2420 -2.5955 -2.7481

JOB |

Energies

Energy Value Units
SCF Done: -589.846629429 Eh
Zero-point correction 0.159450 Eh
Thermal correction to Energy 0.170622 Eh
Thermal correction to Enthalpy 0.171567 Eh
Thermal correction to Gibbs Free Energy 0.120529 Eh
Sum of electronic and zero-point Energies -589.687180 Eh
Sum of electronic and thermal Energies -589.676007 Eh
Sum of electronic and thermal Enthalpies -589.675063 Eh
Sum of electronic and thermal Free Energies -589.726101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0677 2.9943 -0.4152 3.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0433 -70.3351 -70.5666 -14.7718 2.7786 2.7135

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