GENERAL INFO

Title: 000034309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1090.89958750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1244 -0.7344 -3.7180 3.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4326 -137.3789 -135.1220 -3.4000 -5.1820 -1.3395

JOB |

Energies

Energy Value Units
SCF Done: -1090.89944804 Eh
Zero-point correction 0.361621 Eh
Thermal correction to Energy 0.384041 Eh
Thermal correction to Enthalpy 0.384985 Eh
Thermal correction to Gibbs Free Energy 0.304829 Eh
Sum of electronic and zero-point Energies -1090.537827 Eh
Sum of electronic and thermal Energies -1090.515407 Eh
Sum of electronic and thermal Enthalpies -1090.514463 Eh
Sum of electronic and thermal Free Energies -1090.594619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4051 1.5675 3.4296 3.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4744 -135.6600 -138.1807 -0.3463 -5.4669 1.1063

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