GENERAL INFO

Title: 000099572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63401
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: -899.414294544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 -3.6713 -2.6463 4.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1344 -106.1011 -123.0435 -0.0687 0.0023 -1.8874

JOB |

Energies

Energy Value Units
SCF Done: -899.414297104 Eh
Zero-point correction 0.304405 Eh
Thermal correction to Energy 0.324884 Eh
Thermal correction to Enthalpy 0.325828 Eh
Thermal correction to Gibbs Free Energy 0.254133 Eh
Sum of electronic and zero-point Energies -899.109892 Eh
Sum of electronic and thermal Energies -899.089413 Eh
Sum of electronic and thermal Enthalpies -899.088469 Eh
Sum of electronic and thermal Free Energies -899.160164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 -3.6396 -2.6896 4.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1343 -106.7824 -123.2988 -0.0704 -0.0113 -2.0972

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