GENERAL INFO

Title: 000010075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7870
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: -1130.07898205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1392 -1.5488 0.0634 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1412 -133.4302 -148.1754 3.5697 7.3449 -8.7376

JOB |

Energies

Energy Value Units
SCF Done: -1130.07890405 Eh
Zero-point correction 0.391230 Eh
Thermal correction to Energy 0.413636 Eh
Thermal correction to Enthalpy 0.414581 Eh
Thermal correction to Gibbs Free Energy 0.339604 Eh
Sum of electronic and zero-point Energies -1129.687674 Eh
Sum of electronic and thermal Energies -1129.665268 Eh
Sum of electronic and thermal Enthalpies -1129.664323 Eh
Sum of electronic and thermal Free Energies -1129.739300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4543 0.9633 -0.1672 2.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0628 -132.5097 -147.0593 -3.2951 -9.2723 -7.3277

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