GENERAL INFO

Title: 000165376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1014.76183782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4111 1.3201 -2.1248 2.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3491 -117.1760 -137.5198 -5.1192 1.9349 -1.9199

JOB |

Energies

Energy Value Units
SCF Done: -1014.76182713 Eh
Zero-point correction 0.351874 Eh
Thermal correction to Energy 0.372604 Eh
Thermal correction to Enthalpy 0.373549 Eh
Thermal correction to Gibbs Free Energy 0.300487 Eh
Sum of electronic and zero-point Energies -1014.409953 Eh
Sum of electronic and thermal Energies -1014.389223 Eh
Sum of electronic and thermal Enthalpies -1014.388279 Eh
Sum of electronic and thermal Free Energies -1014.461341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2767 1.4673 2.1131 2.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8702 -118.2650 -137.3967 3.7347 2.8543 1.6923

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