GENERAL INFO

Title: 000157218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95133
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: -1131.23426484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 0.4539 -0.1158 0.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3287 -125.8386 -143.5917 -4.4846 10.2727 2.1221

JOB |

Energies

Energy Value Units
SCF Done: -1131.23418771 Eh
Zero-point correction 0.410449 Eh
Thermal correction to Energy 0.435838 Eh
Thermal correction to Enthalpy 0.436782 Eh
Thermal correction to Gibbs Free Energy 0.353547 Eh
Sum of electronic and zero-point Energies -1130.823738 Eh
Sum of electronic and thermal Energies -1130.798349 Eh
Sum of electronic and thermal Enthalpies -1130.797405 Eh
Sum of electronic and thermal Free Energies -1130.880641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 -0.4650 -0.1239 0.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8789 -127.9212 -145.0159 -6.7230 -9.4862 -4.1851

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