GENERAL INFO

Title: 000047329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 4
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: -1089.66976845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5556 -0.9139 0.4317 1.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9519 -141.0198 -135.9786 -4.0621 -2.3323 3.8096

JOB |

Energies

Energy Value Units
SCF Done: -1089.66977250 Eh
Zero-point correction 0.337634 Eh
Thermal correction to Energy 0.360577 Eh
Thermal correction to Enthalpy 0.361521 Eh
Thermal correction to Gibbs Free Energy 0.279297 Eh
Sum of electronic and zero-point Energies -1089.332139 Eh
Sum of electronic and thermal Energies -1089.309195 Eh
Sum of electronic and thermal Enthalpies -1089.308251 Eh
Sum of electronic and thermal Free Energies -1089.390476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5765 0.8857 0.4614 1.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7869 -141.0297 -136.2464 -3.3173 2.2759 -3.9349

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