GENERAL INFO

Title: 000213336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O3
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: -1106.70508471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9618 -1.8849 -2.6277 3.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3645 -135.9392 -141.9875 -15.0143 -7.7199 2.5312

JOB |

Energies

Energy Value Units
SCF Done: -1106.70506938 Eh
Zero-point correction 0.334396 Eh
Thermal correction to Energy 0.356976 Eh
Thermal correction to Enthalpy 0.357921 Eh
Thermal correction to Gibbs Free Energy 0.278593 Eh
Sum of electronic and zero-point Energies -1106.370673 Eh
Sum of electronic and thermal Energies -1106.348093 Eh
Sum of electronic and thermal Enthalpies -1106.347149 Eh
Sum of electronic and thermal Free Energies -1106.426477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0383 2.2027 -2.3347 3.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8811 -134.5603 -142.7085 -14.8513 5.0052 -1.8388

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