GENERAL INFO

Title: 000029636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 5
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: -1205.19783078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8947 3.8741 0.0038 6.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3488 -128.3280 -153.1293 6.1842 0.0442 0.4527

JOB |

Energies

Energy Value Units
SCF Done: -1205.19778746 Eh
Zero-point correction 0.392493 Eh
Thermal correction to Energy 0.418219 Eh
Thermal correction to Enthalpy 0.419163 Eh
Thermal correction to Gibbs Free Energy 0.332892 Eh
Sum of electronic and zero-point Energies -1204.805295 Eh
Sum of electronic and thermal Energies -1204.779569 Eh
Sum of electronic and thermal Enthalpies -1204.778625 Eh
Sum of electronic and thermal Free Energies -1204.864896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1897 -3.4515 -0.3483 6.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6790 -129.0665 -152.8991 -8.1392 -0.7447 2.3972

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