GENERAL INFO

Title: 000155314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96152
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: -1131.28560969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6887 2.4728 2.2465 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9821 -153.0267 -138.9965 -4.7467 -3.3694 -4.5896

JOB |

Energies

Energy Value Units
SCF Done: -1131.28559699 Eh
Zero-point correction 0.413612 Eh
Thermal correction to Energy 0.437323 Eh
Thermal correction to Enthalpy 0.438267 Eh
Thermal correction to Gibbs Free Energy 0.357685 Eh
Sum of electronic and zero-point Energies -1130.871985 Eh
Sum of electronic and thermal Energies -1130.848274 Eh
Sum of electronic and thermal Enthalpies -1130.847330 Eh
Sum of electronic and thermal Free Energies -1130.927912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0747 2.3649 -2.2112 3.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7420 -139.1052 -151.0705 -4.7429 7.0615 4.6960

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