GENERAL INFO

Title: 000071224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46455
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: -899.332193520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9730 -0.0404 -2.0474 2.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0515 -117.6095 -114.4130 -8.5415 5.5848 -7.9347

JOB |

Energies

Energy Value Units
SCF Done: -899.332204219 Eh
Zero-point correction 0.312297 Eh
Thermal correction to Energy 0.329806 Eh
Thermal correction to Enthalpy 0.330750 Eh
Thermal correction to Gibbs Free Energy 0.266562 Eh
Sum of electronic and zero-point Energies -899.019907 Eh
Sum of electronic and thermal Energies -899.002398 Eh
Sum of electronic and thermal Enthalpies -899.001454 Eh
Sum of electronic and thermal Free Energies -899.065643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0239 -0.1012 2.0204 2.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7050 -118.6732 -113.4532 7.8677 6.0364 7.7997

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