GENERAL INFO

Title: 000299839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4
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: -1050.42499772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9125 1.4254 0.8114 3.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3781 -133.8857 -140.6861 0.2405 6.8242 -6.5471

JOB |

Energies

Energy Value Units
SCF Done: -1050.42500906 Eh
Zero-point correction 0.311863 Eh
Thermal correction to Energy 0.332171 Eh
Thermal correction to Enthalpy 0.333116 Eh
Thermal correction to Gibbs Free Energy 0.260558 Eh
Sum of electronic and zero-point Energies -1050.113146 Eh
Sum of electronic and thermal Energies -1050.092838 Eh
Sum of electronic and thermal Enthalpies -1050.091893 Eh
Sum of electronic and thermal Free Energies -1050.164451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9493 1.5710 0.0803 3.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8108 -140.3639 -133.8598 3.6141 5.8695 -6.5653

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