GENERAL INFO

Title: 000245289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148579
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: -899.411715831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6821 0.8856 -2.6363 3.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0323 -102.6657 -112.7126 -8.7686 4.0844 7.6181

JOB |

Energies

Energy Value Units
SCF Done: -899.411696095 Eh
Zero-point correction 0.307746 Eh
Thermal correction to Energy 0.328748 Eh
Thermal correction to Enthalpy 0.329692 Eh
Thermal correction to Gibbs Free Energy 0.251480 Eh
Sum of electronic and zero-point Energies -899.103951 Eh
Sum of electronic and thermal Energies -899.082948 Eh
Sum of electronic and thermal Enthalpies -899.082004 Eh
Sum of electronic and thermal Free Energies -899.160216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0506 2.2415 2.3872 3.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9600 -103.7211 -118.5383 1.9496 -4.4903 3.1755

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