GENERAL INFO

Title: 000000801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -590.381022790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6085 0.4408 -2.2479 14.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1245 -75.9321 -81.6531 -11.1677 6.4497 2.9618

JOB |

Energies

Energy Value Units
SCF Done: -590.381015839 Eh
Zero-point correction 0.155196 Eh
Thermal correction to Energy 0.165860 Eh
Thermal correction to Enthalpy 0.166804 Eh
Thermal correction to Gibbs Free Energy 0.117180 Eh
Sum of electronic and zero-point Energies -590.225820 Eh
Sum of electronic and thermal Energies -590.215156 Eh
Sum of electronic and thermal Enthalpies -590.214212 Eh
Sum of electronic and thermal Free Energies -590.263836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8062 2.2059 0.0521 13.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1981 -74.1992 -81.4892 -0.1426 -0.3157 -0.1465

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