GENERAL INFO

Title: 000124656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -589.726258735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9092 0.2209 0.0001 3.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3513 -73.5542 -77.4536 -1.2624 0.0009 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -589.726259681 Eh
Zero-point correction 0.146456 Eh
Thermal correction to Energy 0.156269 Eh
Thermal correction to Enthalpy 0.157213 Eh
Thermal correction to Gibbs Free Energy 0.110512 Eh
Sum of electronic and zero-point Energies -589.579804 Eh
Sum of electronic and thermal Energies -589.569991 Eh
Sum of electronic and thermal Enthalpies -589.569047 Eh
Sum of electronic and thermal Free Energies -589.615748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9088 -0.2264 -0.0001 3.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6804 -73.5505 -77.4536 1.2997 -0.0007 0.0034

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