GENERAL INFO

Title: 000232489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO2
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: -589.731023838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1720 0.4471 -0.1135 1.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5256 -68.1808 -77.3099 -6.7530 1.1247 -0.8848

JOB |

Energies

Energy Value Units
SCF Done: -589.731065456 Eh
Zero-point correction 0.146752 Eh
Thermal correction to Energy 0.156497 Eh
Thermal correction to Enthalpy 0.157442 Eh
Thermal correction to Gibbs Free Energy 0.110991 Eh
Sum of electronic and zero-point Energies -589.584313 Eh
Sum of electronic and thermal Energies -589.574568 Eh
Sum of electronic and thermal Enthalpies -589.573624 Eh
Sum of electronic and thermal Free Energies -589.620075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1852 0.4263 0.0034 1.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3309 -68.3488 -77.4414 6.8486 0.0116 -0.0189

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