GENERAL INFO

Title: 000070992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 2
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: -590.928580477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1657 3.0298 -0.0003 3.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0377 -68.9374 -79.2826 -9.9716 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -590.928575493 Eh
Zero-point correction 0.168799 Eh
Thermal correction to Energy 0.179869 Eh
Thermal correction to Enthalpy 0.180813 Eh
Thermal correction to Gibbs Free Energy 0.131311 Eh
Sum of electronic and zero-point Energies -590.759776 Eh
Sum of electronic and thermal Energies -590.748707 Eh
Sum of electronic and thermal Enthalpies -590.747763 Eh
Sum of electronic and thermal Free Energies -590.797264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1148 -3.0322 -0.0003 3.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6696 -69.4522 -79.2827 -9.4223 0.0001 0.0002

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