GENERAL INFO

Title: 000074840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 4
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: -899.427623363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4538 -1.0247 2.5458 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1949 -112.2108 -105.9195 7.9467 -1.3634 1.1954

JOB |

Energies

Energy Value Units
SCF Done: -899.427494578 Eh
Zero-point correction 0.309843 Eh
Thermal correction to Energy 0.329709 Eh
Thermal correction to Enthalpy 0.330653 Eh
Thermal correction to Gibbs Free Energy 0.257230 Eh
Sum of electronic and zero-point Energies -899.117651 Eh
Sum of electronic and thermal Energies -899.097786 Eh
Sum of electronic and thermal Enthalpies -899.096842 Eh
Sum of electronic and thermal Free Energies -899.170264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2598 0.4981 -2.7240 2.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5641 -109.9713 -111.3425 -5.2192 -4.6921 -4.1423

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