GENERAL INFO

Title: 000176852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 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: -1029.30636769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6183 -0.1989 3.2159 3.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6513 -126.5489 -135.6933 -0.7291 10.1470 -5.6294

JOB |

Energies

Energy Value Units
SCF Done: -1029.30635455 Eh
Zero-point correction 0.298854 Eh
Thermal correction to Energy 0.319873 Eh
Thermal correction to Enthalpy 0.320817 Eh
Thermal correction to Gibbs Free Energy 0.242692 Eh
Sum of electronic and zero-point Energies -1029.007501 Eh
Sum of electronic and thermal Energies -1028.986482 Eh
Sum of electronic and thermal Enthalpies -1028.985538 Eh
Sum of electronic and thermal Free Energies -1029.063663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7003 0.6239 -3.1173 3.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5118 -130.9286 -131.7950 -0.7939 8.7088 7.9036

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