GENERAL INFO

Title: 000027719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18436
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: -1130.12100032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7918 -1.0829 -0.1863 4.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6275 -143.7501 -145.6604 -9.0598 3.3424 -6.5597

JOB |

Energies

Energy Value Units
SCF Done: -1130.12102472 Eh
Zero-point correction 0.386983 Eh
Thermal correction to Energy 0.411961 Eh
Thermal correction to Enthalpy 0.412905 Eh
Thermal correction to Gibbs Free Energy 0.328170 Eh
Sum of electronic and zero-point Energies -1129.734041 Eh
Sum of electronic and thermal Energies -1129.709064 Eh
Sum of electronic and thermal Enthalpies -1129.708120 Eh
Sum of electronic and thermal Free Energies -1129.792854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7852 1.1032 -0.2260 4.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3900 -140.4305 -149.4339 -9.9069 -0.1091 3.9781

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