GENERAL INFO

Title: 000152284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98850
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: -1014.77028025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9162 0.5949 -1.4548 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5803 -113.2723 -128.6752 -5.7610 15.0398 -2.0783

JOB |

Energies

Energy Value Units
SCF Done: -1014.77018564 Eh
Zero-point correction 0.350285 Eh
Thermal correction to Energy 0.372072 Eh
Thermal correction to Enthalpy 0.373016 Eh
Thermal correction to Gibbs Free Energy 0.297397 Eh
Sum of electronic and zero-point Energies -1014.419900 Eh
Sum of electronic and thermal Energies -1014.398114 Eh
Sum of electronic and thermal Enthalpies -1014.397169 Eh
Sum of electronic and thermal Free Energies -1014.472789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9152 0.3524 1.5323 2.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3681 -111.9308 -130.0653 3.5269 14.5662 3.4822

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