GENERAL INFO

Title: 000170103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 1
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: -514.558137463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9261 3.2376 0.0007 5.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1039 -62.3172 -71.9860 7.4470 0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -514.558125233 Eh
Zero-point correction 0.141851 Eh
Thermal correction to Energy 0.150737 Eh
Thermal correction to Enthalpy 0.151681 Eh
Thermal correction to Gibbs Free Energy 0.107651 Eh
Sum of electronic and zero-point Energies -514.416275 Eh
Sum of electronic and thermal Energies -514.407388 Eh
Sum of electronic and thermal Enthalpies -514.406444 Eh
Sum of electronic and thermal Free Energies -514.450475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0129 3.1015 0.0007 5.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2369 -61.8391 -71.9860 7.0500 0.0014 -0.0005

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