GENERAL INFO

Title: 000184116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 4
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: -1048.05636360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6876 -0.4903 1.0740 6.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1168 -98.3532 -134.2129 2.8025 -3.3922 -3.7182

JOB |

Energies

Energy Value Units
SCF Done: -1048.05623868 Eh
Zero-point correction 0.267831 Eh
Thermal correction to Energy 0.286856 Eh
Thermal correction to Enthalpy 0.287800 Eh
Thermal correction to Gibbs Free Energy 0.220464 Eh
Sum of electronic and zero-point Energies -1047.788408 Eh
Sum of electronic and thermal Energies -1047.769383 Eh
Sum of electronic and thermal Enthalpies -1047.768439 Eh
Sum of electronic and thermal Free Energies -1047.835775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6969 -0.5721 0.9708 6.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6414 -100.7190 -134.6438 12.7249 3.5150 1.5605

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