GENERAL INFO

Title: 000149131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 6
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: -1280.32698903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6094 2.6549 0.5810 5.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3604 -168.8904 -145.6821 3.2590 -5.5179 9.6904

JOB |

Energies

Energy Value Units
SCF Done: -1280.32699293 Eh
Zero-point correction 0.399128 Eh
Thermal correction to Energy 0.423837 Eh
Thermal correction to Enthalpy 0.424781 Eh
Thermal correction to Gibbs Free Energy 0.344736 Eh
Sum of electronic and zero-point Energies -1279.927865 Eh
Sum of electronic and thermal Energies -1279.903156 Eh
Sum of electronic and thermal Enthalpies -1279.902212 Eh
Sum of electronic and thermal Free Energies -1279.982257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6662 -2.0331 -1.6508 5.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1785 -172.1196 -143.0774 -2.6497 4.2461 3.4816

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