GENERAL INFO

Title: 000181847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1125.71294381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5025 4.9239 -0.6175 6.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7107 -105.5834 -143.3598 -4.7912 6.0946 -0.9749

JOB |

Energies

Energy Value Units
SCF Done: -1125.71298801 Eh
Zero-point correction 0.315200 Eh
Thermal correction to Energy 0.335794 Eh
Thermal correction to Enthalpy 0.336738 Eh
Thermal correction to Gibbs Free Energy 0.266107 Eh
Sum of electronic and zero-point Energies -1125.397788 Eh
Sum of electronic and thermal Energies -1125.377194 Eh
Sum of electronic and thermal Enthalpies -1125.376250 Eh
Sum of electronic and thermal Free Energies -1125.446881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4097 5.0119 -0.2683 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7142 -105.2910 -143.6601 7.0884 1.4753 -1.3659

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