GENERAL INFO

Title: 000064704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1015.92847683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6501 4.0653 -0.1032 4.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4117 -135.9792 -131.0113 -2.8266 -7.3123 2.5797

JOB |

Energies

Energy Value Units
SCF Done: -1015.92841061 Eh
Zero-point correction 0.374246 Eh
Thermal correction to Energy 0.395420 Eh
Thermal correction to Enthalpy 0.396364 Eh
Thermal correction to Gibbs Free Energy 0.322115 Eh
Sum of electronic and zero-point Energies -1015.554164 Eh
Sum of electronic and thermal Energies -1015.532990 Eh
Sum of electronic and thermal Enthalpies -1015.532046 Eh
Sum of electronic and thermal Free Energies -1015.606296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7204 3.9997 -0.4017 4.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3846 -135.0971 -132.2677 -4.3238 -6.0185 2.8880

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