GENERAL INFO

Title: 000005418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1131.23731442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 1.7124 0.8805 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4495 -129.2207 -151.0279 -2.4228 -16.7882 5.9986

JOB |

Energies

Energy Value Units
SCF Done: -1131.23734422 Eh
Zero-point correction 0.410601 Eh
Thermal correction to Energy 0.435895 Eh
Thermal correction to Enthalpy 0.436839 Eh
Thermal correction to Gibbs Free Energy 0.354248 Eh
Sum of electronic and zero-point Energies -1130.826743 Eh
Sum of electronic and thermal Energies -1130.801449 Eh
Sum of electronic and thermal Enthalpies -1130.800505 Eh
Sum of electronic and thermal Free Energies -1130.883097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7456 1.6948 -0.8926 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1289 -129.1444 -151.4738 2.0740 -16.6357 -6.3478

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