GENERAL INFO

Title: 000214772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127787
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: -1126.65131655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5104 -3.2459 -1.1770 4.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6423 -146.4673 -135.6000 -13.3125 -4.0209 7.0082

JOB |

Energies

Energy Value Units
SCF Done: -1126.65126885 Eh
Zero-point correction 0.336001 Eh
Thermal correction to Energy 0.357884 Eh
Thermal correction to Enthalpy 0.358828 Eh
Thermal correction to Gibbs Free Energy 0.282634 Eh
Sum of electronic and zero-point Energies -1126.315268 Eh
Sum of electronic and thermal Energies -1126.293385 Eh
Sum of electronic and thermal Enthalpies -1126.292441 Eh
Sum of electronic and thermal Free Energies -1126.368635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1951 -3.4402 -1.2518 4.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2531 -149.0192 -135.7816 -11.5330 -4.5746 6.0779

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