GENERAL INFO

Title: 000039944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25970
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: -1049.25324194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 0.0019 -0.1906 3.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3191 -128.2557 -131.2969 -24.3179 5.9029 1.7981

JOB |

Energies

Energy Value Units
SCF Done: -1049.25321107 Eh
Zero-point correction 0.287472 Eh
Thermal correction to Energy 0.307969 Eh
Thermal correction to Enthalpy 0.308913 Eh
Thermal correction to Gibbs Free Energy 0.235622 Eh
Sum of electronic and zero-point Energies -1048.965739 Eh
Sum of electronic and thermal Energies -1048.945242 Eh
Sum of electronic and thermal Enthalpies -1048.944298 Eh
Sum of electronic and thermal Free Energies -1049.017589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2431 -0.0026 0.1514 3.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1148 -128.3151 -130.9813 24.8105 -4.5418 1.6613

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