GENERAL INFO

Title: 000291757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO5
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: -974.581920106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1024 2.4418 1.7939 5.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2841 -102.4982 -121.9688 -7.0038 -1.9503 3.3963

JOB |

Energies

Energy Value Units
SCF Done: -974.581868834 Eh
Zero-point correction 0.311161 Eh
Thermal correction to Energy 0.333691 Eh
Thermal correction to Enthalpy 0.334635 Eh
Thermal correction to Gibbs Free Energy 0.255763 Eh
Sum of electronic and zero-point Energies -974.270708 Eh
Sum of electronic and thermal Energies -974.248178 Eh
Sum of electronic and thermal Enthalpies -974.247234 Eh
Sum of electronic and thermal Free Energies -974.326105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8113 3.1487 1.4666 5.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1406 -100.0806 -122.2950 -7.7227 -0.6529 2.0673

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