GENERAL INFO

Title: 000185605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1130.05663607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 -2.5281 -0.2147 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0016 -138.2822 -146.7642 1.6115 3.0977 -2.0254

JOB |

Energies

Energy Value Units
SCF Done: -1130.05664829 Eh
Zero-point correction 0.388627 Eh
Thermal correction to Energy 0.411741 Eh
Thermal correction to Enthalpy 0.412685 Eh
Thermal correction to Gibbs Free Energy 0.336810 Eh
Sum of electronic and zero-point Energies -1129.668021 Eh
Sum of electronic and thermal Energies -1129.644907 Eh
Sum of electronic and thermal Enthalpies -1129.643963 Eh
Sum of electronic and thermal Free Energies -1129.719838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1908 2.5729 -0.1261 2.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2471 -138.4012 -146.3020 2.4841 -4.0338 1.9765

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