GENERAL INFO

Title: 000100650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -703.886905741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1349 1.3257 0.0019 3.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7714 -100.6594 -92.7022 -7.2358 -0.0020 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -703.886906763 Eh
Zero-point correction 0.164479 Eh
Thermal correction to Energy 0.175782 Eh
Thermal correction to Enthalpy 0.176726 Eh
Thermal correction to Gibbs Free Energy 0.126860 Eh
Sum of electronic and zero-point Energies -703.722427 Eh
Sum of electronic and thermal Energies -703.711125 Eh
Sum of electronic and thermal Enthalpies -703.710181 Eh
Sum of electronic and thermal Free Energies -703.760047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1278 1.3423 -0.0019 3.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7413 -100.7482 -92.7022 7.1384 -0.0036 0.0011

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