GENERAL INFO

Title: 000129181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 5
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: -1218.95171445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9173 -1.6103 -2.6469 4.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1719 -142.8738 -149.9550 -15.1860 19.8928 -6.5430

JOB |

Energies

Energy Value Units
SCF Done: -1218.95170592 Eh
Zero-point correction 0.336527 Eh
Thermal correction to Energy 0.360668 Eh
Thermal correction to Enthalpy 0.361612 Eh
Thermal correction to Gibbs Free Energy 0.280182 Eh
Sum of electronic and zero-point Energies -1218.615179 Eh
Sum of electronic and thermal Energies -1218.591038 Eh
Sum of electronic and thermal Enthalpies -1218.590094 Eh
Sum of electronic and thermal Free Energies -1218.671524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8854 1.5972 2.6895 4.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5946 -142.7053 -150.6031 15.4616 -19.9125 -6.3225

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