GENERAL INFO

Title: 000268178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO4
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: -1014.66667500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7882 -0.0179 0.0487 5.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5811 -135.4061 -128.8515 5.7544 -8.8791 3.5623

JOB |

Energies

Energy Value Units
SCF Done: -1014.66658614 Eh
Zero-point correction 0.351237 Eh
Thermal correction to Energy 0.371645 Eh
Thermal correction to Enthalpy 0.372589 Eh
Thermal correction to Gibbs Free Energy 0.300323 Eh
Sum of electronic and zero-point Energies -1014.315349 Eh
Sum of electronic and thermal Energies -1014.294941 Eh
Sum of electronic and thermal Enthalpies -1014.293997 Eh
Sum of electronic and thermal Free Energies -1014.366264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7758 0.1491 -0.3579 5.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0379 -137.1910 -126.9589 9.7402 2.3669 1.7331

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