GENERAL INFO

Title: 000266047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166164
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: -1050.39191243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5752 3.4868 -0.0646 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6984 -131.1948 -136.0518 8.8621 -1.6033 3.5969

JOB |

Energies

Energy Value Units
SCF Done: -1050.39192313 Eh
Zero-point correction 0.309777 Eh
Thermal correction to Energy 0.330607 Eh
Thermal correction to Enthalpy 0.331551 Eh
Thermal correction to Gibbs Free Energy 0.261136 Eh
Sum of electronic and zero-point Energies -1050.082146 Eh
Sum of electronic and thermal Energies -1050.061317 Eh
Sum of electronic and thermal Enthalpies -1050.060372 Eh
Sum of electronic and thermal Free Energies -1050.130787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6356 3.4769 -0.0209 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2727 -131.5044 -135.7855 -9.8444 -2.5038 -3.5816

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