GENERAL INFO

Title: 000263476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO4
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: -899.431513574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9538 -0.7454 1.1226 1.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3876 -110.1890 -117.0782 -2.7962 3.7650 -3.6717

JOB |

Energies

Energy Value Units
SCF Done: -899.431467855 Eh
Zero-point correction 0.309945 Eh
Thermal correction to Energy 0.329932 Eh
Thermal correction to Enthalpy 0.330877 Eh
Thermal correction to Gibbs Free Energy 0.256839 Eh
Sum of electronic and zero-point Energies -899.121523 Eh
Sum of electronic and thermal Energies -899.101536 Eh
Sum of electronic and thermal Enthalpies -899.100591 Eh
Sum of electronic and thermal Free Energies -899.174629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6217 1.1403 -1.0189 1.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5129 -110.0198 -117.7423 -1.7908 -4.4263 -1.3995

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