GENERAL INFO

Title: 000255493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO6
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: -1125.70167150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3952 -1.3814 0.5107 1.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7969 -155.7781 -132.8604 -5.0490 5.9551 -1.9573

JOB |

Energies

Energy Value Units
SCF Done: -1125.70167241 Eh
Zero-point correction 0.327608 Eh
Thermal correction to Energy 0.350846 Eh
Thermal correction to Enthalpy 0.351790 Eh
Thermal correction to Gibbs Free Energy 0.273107 Eh
Sum of electronic and zero-point Energies -1125.374065 Eh
Sum of electronic and thermal Energies -1125.350827 Eh
Sum of electronic and thermal Enthalpies -1125.349883 Eh
Sum of electronic and thermal Free Energies -1125.428566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 1.4163 0.5641 1.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1015 -155.5507 -133.6056 9.5716 -2.6608 0.4500

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