GENERAL INFO

Title: 000041430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 N 1 O 3
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: -778.942327057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4316 -6.1947 -0.0007 8.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8802 -93.2774 -98.4404 -11.3363 0.0009 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -778.942327021 Eh
Zero-point correction 0.167149 Eh
Thermal correction to Energy 0.178816 Eh
Thermal correction to Enthalpy 0.179760 Eh
Thermal correction to Gibbs Free Energy 0.128898 Eh
Sum of electronic and zero-point Energies -778.775178 Eh
Sum of electronic and thermal Energies -778.763511 Eh
Sum of electronic and thermal Enthalpies -778.762567 Eh
Sum of electronic and thermal Free Energies -778.813429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4304 6.1957 0.0007 8.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0296 -92.8752 -98.4404 10.6757 -0.0003 0.0025

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