GENERAL INFO

Title: 000245612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO4
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: -1130.02736453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0466 -0.8488 -2.5930 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1587 -167.7726 -132.2690 -3.3422 10.9130 -0.1699

JOB |

Energies

Energy Value Units
SCF Done: -1130.02727490 Eh
Zero-point correction 0.384930 Eh
Thermal correction to Energy 0.411279 Eh
Thermal correction to Enthalpy 0.412223 Eh
Thermal correction to Gibbs Free Energy 0.324018 Eh
Sum of electronic and zero-point Energies -1129.642345 Eh
Sum of electronic and thermal Energies -1129.615996 Eh
Sum of electronic and thermal Enthalpies -1129.615052 Eh
Sum of electronic and thermal Free Energies -1129.703257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0468 1.7275 2.1125 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3458 -162.9407 -137.4917 -0.9279 -10.8910 11.7627

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