GENERAL INFO

Title: 000146074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -976.684394216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6926 -1.8404 -0.3661 2.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5057 -124.8261 -132.4362 1.5362 -11.8243 -6.6601

JOB |

Energies

Energy Value Units
SCF Done: -976.684322592 Eh
Zero-point correction 0.343169 Eh
Thermal correction to Energy 0.364731 Eh
Thermal correction to Enthalpy 0.365676 Eh
Thermal correction to Gibbs Free Energy 0.290881 Eh
Sum of electronic and zero-point Energies -976.341154 Eh
Sum of electronic and thermal Energies -976.319591 Eh
Sum of electronic and thermal Enthalpies -976.318647 Eh
Sum of electronic and thermal Free Energies -976.393441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6674 0.8094 -1.7033 2.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7139 -124.8618 -135.3185 6.8270 2.9155 -6.0698

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