GENERAL INFO

Title: 000072909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45310
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: -589.731542637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1002 2.0583 -0.0015 2.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8821 -88.1329 -77.5877 -3.7703 -0.0029 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -589.731549147 Eh
Zero-point correction 0.147318 Eh
Thermal correction to Energy 0.157253 Eh
Thermal correction to Enthalpy 0.158197 Eh
Thermal correction to Gibbs Free Energy 0.112012 Eh
Sum of electronic and zero-point Energies -589.584231 Eh
Sum of electronic and thermal Energies -589.574296 Eh
Sum of electronic and thermal Enthalpies -589.573352 Eh
Sum of electronic and thermal Free Energies -589.619537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1674 -2.0209 0.0006 2.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3250 -87.8502 -77.5878 5.2529 0.0022 -0.0015

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