GENERAL INFO

Title: 000108645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3
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: -627.974444742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5291 -1.8923 -0.0023 1.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2861 -86.5905 -74.8626 -16.8314 0.0463 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -627.974445353 Eh
Zero-point correction 0.163774 Eh
Thermal correction to Energy 0.174640 Eh
Thermal correction to Enthalpy 0.175584 Eh
Thermal correction to Gibbs Free Energy 0.126087 Eh
Sum of electronic and zero-point Energies -627.810671 Eh
Sum of electronic and thermal Energies -627.799805 Eh
Sum of electronic and thermal Enthalpies -627.798861 Eh
Sum of electronic and thermal Free Energies -627.848359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5088 -1.8979 -0.0029 1.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7506 -86.9316 -74.8624 -16.1690 0.0770 -0.0288

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