GENERAL INFO

Title: 000265538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166567
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: -899.412393158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0421 3.1217 3.1034 5.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1005 -107.6761 -112.9431 7.1524 -2.1800 -0.0628

JOB |

Energies

Energy Value Units
SCF Done: -899.412406283 Eh
Zero-point correction 0.308947 Eh
Thermal correction to Energy 0.328649 Eh
Thermal correction to Enthalpy 0.329593 Eh
Thermal correction to Gibbs Free Energy 0.259584 Eh
Sum of electronic and zero-point Energies -899.103459 Eh
Sum of electronic and thermal Energies -899.083758 Eh
Sum of electronic and thermal Enthalpies -899.082814 Eh
Sum of electronic and thermal Free Energies -899.152823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8837 3.6775 0.1235 5.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6803 -109.7676 -107.5054 -1.4226 -3.2245 -3.8943

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