GENERAL INFO

Title: 000134884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1052.77480657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9448 -2.8087 0.9757 10.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2893 -137.9131 -134.1311 13.3840 -10.5812 -0.5087

JOB |

Energies

Energy Value Units
SCF Done: -1052.77476495 Eh
Zero-point correction 0.354884 Eh
Thermal correction to Energy 0.377028 Eh
Thermal correction to Enthalpy 0.377972 Eh
Thermal correction to Gibbs Free Energy 0.301209 Eh
Sum of electronic and zero-point Energies -1052.419881 Eh
Sum of electronic and thermal Energies -1052.397737 Eh
Sum of electronic and thermal Enthalpies -1052.396793 Eh
Sum of electronic and thermal Free Energies -1052.473556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3341 0.0020 -0.9744 10.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3762 -128.7461 -136.4141 6.7756 -1.4934 0.7649

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