GENERAL INFO

Title: 000251700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO5
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: -1126.77274740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -5.5416 -4.3031 7.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1207 -137.4010 -135.0857 5.9447 -9.8046 -5.9584

JOB |

Energies

Energy Value Units
SCF Done: -1126.77269688 Eh
Zero-point correction 0.337277 Eh
Thermal correction to Energy 0.360411 Eh
Thermal correction to Enthalpy 0.361355 Eh
Thermal correction to Gibbs Free Energy 0.281853 Eh
Sum of electronic and zero-point Energies -1126.435420 Eh
Sum of electronic and thermal Energies -1126.412286 Eh
Sum of electronic and thermal Enthalpies -1126.411342 Eh
Sum of electronic and thermal Free Energies -1126.490844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4289 -6.6699 1.6406 7.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6187 -139.6826 -130.3381 3.3776 -12.5006 1.2105

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