GENERAL INFO

Title: 000048704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30220
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: -1130.06383333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9957 -1.8055 0.3613 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0046 -134.5680 -146.6278 0.7780 -3.5407 0.0284

JOB |

Energies

Energy Value Units
SCF Done: -1130.06381679 Eh
Zero-point correction 0.388994 Eh
Thermal correction to Energy 0.412813 Eh
Thermal correction to Enthalpy 0.413757 Eh
Thermal correction to Gibbs Free Energy 0.337121 Eh
Sum of electronic and zero-point Energies -1129.674823 Eh
Sum of electronic and thermal Energies -1129.651004 Eh
Sum of electronic and thermal Enthalpies -1129.650060 Eh
Sum of electronic and thermal Free Energies -1129.726695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0070 -1.7969 -0.3086 3.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7545 -134.2114 -146.5944 -0.6062 -3.4064 -0.2601

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