GENERAL INFO

Title: 000252776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7NO2
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: -741.949556807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5651 0.7614 0.0199 0.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1569 -103.1109 -99.2585 -21.6608 -0.2233 -0.4495

JOB |

Energies

Energy Value Units
SCF Done: -741.949494846 Eh
Zero-point correction 0.169248 Eh
Thermal correction to Energy 0.181957 Eh
Thermal correction to Enthalpy 0.182901 Eh
Thermal correction to Gibbs Free Energy 0.129302 Eh
Sum of electronic and zero-point Energies -741.780246 Eh
Sum of electronic and thermal Energies -741.767538 Eh
Sum of electronic and thermal Enthalpies -741.766593 Eh
Sum of electronic and thermal Free Energies -741.820193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7537 -0.5747 0.0055 0.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9170 -90.4648 -99.2436 22.3674 0.0191 -0.0079

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