GENERAL INFO

Title: 000292903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191016
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: -899.408925256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9266 0.0401 -2.2150 3.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8916 -98.6284 -109.8467 -7.4767 2.1622 2.7120

JOB |

Energies

Energy Value Units
SCF Done: -899.408807720 Eh
Zero-point correction 0.309311 Eh
Thermal correction to Energy 0.329496 Eh
Thermal correction to Enthalpy 0.330440 Eh
Thermal correction to Gibbs Free Energy 0.257248 Eh
Sum of electronic and zero-point Energies -899.099496 Eh
Sum of electronic and thermal Energies -899.079312 Eh
Sum of electronic and thermal Enthalpies -899.078368 Eh
Sum of electronic and thermal Free Energies -899.151560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8003 1.9676 1.3273 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8992 -105.9082 -112.6106 7.4646 -0.6390 3.3343

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