GENERAL INFO

Title: 000041227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27534
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: -628.014043137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1577 4.1819 2.2947 7.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9642 -70.9425 -78.7611 -14.0700 -2.2786 0.3571

JOB |

Energies

Energy Value Units
SCF Done: -628.014063128 Eh
Zero-point correction 0.166522 Eh
Thermal correction to Energy 0.177828 Eh
Thermal correction to Enthalpy 0.178772 Eh
Thermal correction to Gibbs Free Energy 0.128854 Eh
Sum of electronic and zero-point Energies -627.847541 Eh
Sum of electronic and thermal Energies -627.836235 Eh
Sum of electronic and thermal Enthalpies -627.835291 Eh
Sum of electronic and thermal Free Energies -627.885209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1210 4.7986 0.3244 7.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9641 -71.3031 -78.3434 -14.0302 2.7119 -1.2692

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