GENERAL INFO

Title: 000018999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -1165.93401982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9695 1.2812 1.7395 7.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0895 -139.1305 -136.9926 -4.5493 -0.2737 -2.5425

JOB |

Energies

Energy Value Units
SCF Done: -1165.93403851 Eh
Zero-point correction 0.363892 Eh
Thermal correction to Energy 0.387487 Eh
Thermal correction to Enthalpy 0.388431 Eh
Thermal correction to Gibbs Free Energy 0.312290 Eh
Sum of electronic and zero-point Energies -1165.570146 Eh
Sum of electronic and thermal Energies -1165.546551 Eh
Sum of electronic and thermal Enthalpies -1165.545607 Eh
Sum of electronic and thermal Free Energies -1165.621748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9216 1.8591 1.3700 7.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7744 -140.4540 -136.6937 -6.9396 1.4113 -2.1868

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