GENERAL INFO

Title: 000265781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4
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: -1088.41314481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6850 1.5454 1.2238 6.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0253 -135.7338 -135.8018 5.3585 -11.2024 3.0323

JOB |

Energies

Energy Value Units
SCF Done: -1088.41306562 Eh
Zero-point correction 0.318226 Eh
Thermal correction to Energy 0.337902 Eh
Thermal correction to Enthalpy 0.338846 Eh
Thermal correction to Gibbs Free Energy 0.268375 Eh
Sum of electronic and zero-point Energies -1088.094839 Eh
Sum of electronic and thermal Energies -1088.075164 Eh
Sum of electronic and thermal Enthalpies -1088.074219 Eh
Sum of electronic and thermal Free Energies -1088.144690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7783 -1.1273 -1.2409 6.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9780 -134.8428 -135.7561 -2.2339 11.0466 1.9043

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