GENERAL INFO

Title: 000267789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164948
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: -1130.03436142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7454 -0.1714 2.8784 3.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1072 -125.1595 -148.0974 -0.7725 -13.1902 12.0434

JOB |

Energies

Energy Value Units
SCF Done: -1130.03429702 Eh
Zero-point correction 0.384731 Eh
Thermal correction to Energy 0.410501 Eh
Thermal correction to Enthalpy 0.411445 Eh
Thermal correction to Gibbs Free Energy 0.326852 Eh
Sum of electronic and zero-point Energies -1129.649566 Eh
Sum of electronic and thermal Energies -1129.623796 Eh
Sum of electronic and thermal Enthalpies -1129.622852 Eh
Sum of electronic and thermal Free Energies -1129.707445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5125 -1.3505 2.6928 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5310 -133.0987 -153.2064 -0.5522 -6.7510 -9.0374

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