GENERAL INFO

Title: 000133903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1049.26642097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3536 6.0592 -0.4860 6.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8859 -132.3758 -135.9036 -9.6624 5.8898 1.6874

JOB |

Energies

Energy Value Units
SCF Done: -1049.26641764 Eh
Zero-point correction 0.288894 Eh
Thermal correction to Energy 0.308911 Eh
Thermal correction to Enthalpy 0.309856 Eh
Thermal correction to Gibbs Free Energy 0.238362 Eh
Sum of electronic and zero-point Energies -1048.977524 Eh
Sum of electronic and thermal Energies -1048.957506 Eh
Sum of electronic and thermal Enthalpies -1048.956562 Eh
Sum of electronic and thermal Free Energies -1049.028056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2455 5.9663 -1.3598 6.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9129 -132.3108 -136.5480 -7.5207 6.8322 1.5845

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