GENERAL INFO

Title: 000280958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO4
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: -900.545699195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4953 -2.2909 -1.0587 2.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3453 -120.8977 -114.1046 -3.7019 -5.3021 -1.4155

JOB |

Energies

Energy Value Units
SCF Done: -900.545725458 Eh
Zero-point correction 0.331388 Eh
Thermal correction to Energy 0.351137 Eh
Thermal correction to Enthalpy 0.352081 Eh
Thermal correction to Gibbs Free Energy 0.281720 Eh
Sum of electronic and zero-point Energies -900.214337 Eh
Sum of electronic and thermal Energies -900.194589 Eh
Sum of electronic and thermal Enthalpies -900.193645 Eh
Sum of electronic and thermal Free Energies -900.264005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5198 -2.4323 0.6529 2.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0914 -121.3115 -114.0464 4.5677 -4.5846 0.4422

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