GENERAL INFO

Title: 000082758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52084
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: -590.896779687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4884 2.9169 -0.0010 3.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3795 -58.2166 -79.2459 20.6755 -0.0049 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -590.896802254 Eh
Zero-point correction 0.168280 Eh
Thermal correction to Energy 0.179315 Eh
Thermal correction to Enthalpy 0.180259 Eh
Thermal correction to Gibbs Free Energy 0.131407 Eh
Sum of electronic and zero-point Energies -590.728523 Eh
Sum of electronic and thermal Energies -590.717488 Eh
Sum of electronic and thermal Enthalpies -590.716543 Eh
Sum of electronic and thermal Free Energies -590.765396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2656 3.0931 0.0010 3.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3221 -61.0322 -79.2464 -22.6355 -0.0048 -0.0021

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