GENERAL INFO

Title: 000154183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97859
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: -778.931822528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7185 -3.5485 -0.2737 10.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9573 -96.3370 -100.6235 -9.0932 0.9626 0.7060

JOB |

Energies

Energy Value Units
SCF Done: -778.931841827 Eh
Zero-point correction 0.164486 Eh
Thermal correction to Energy 0.176972 Eh
Thermal correction to Enthalpy 0.177916 Eh
Thermal correction to Gibbs Free Energy 0.125914 Eh
Sum of electronic and zero-point Energies -778.767356 Eh
Sum of electronic and thermal Energies -778.754870 Eh
Sum of electronic and thermal Enthalpies -778.753926 Eh
Sum of electronic and thermal Free Energies -778.805928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3378 4.4484 0.3646 10.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5078 -98.1431 -100.6005 8.8231 -1.2422 0.6762

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