GENERAL INFO

Title: 000037063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1282.67422176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 2.4374 -0.4146 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0663 -130.2602 -150.0862 0.1254 0.2903 13.8002

JOB |

Energies

Energy Value Units
SCF Done: -1282.67428574 Eh
Zero-point correction 0.437654 Eh
Thermal correction to Energy 0.467609 Eh
Thermal correction to Enthalpy 0.468553 Eh
Thermal correction to Gibbs Free Energy 0.373668 Eh
Sum of electronic and zero-point Energies -1282.236631 Eh
Sum of electronic and thermal Energies -1282.206677 Eh
Sum of electronic and thermal Enthalpies -1282.205733 Eh
Sum of electronic and thermal Free Energies -1282.300618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -2.0130 1.4362 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0689 -123.0306 -157.1363 -0.1433 -0.0150 0.6963

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