GENERAL INFO

Title: 000166506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 3 O 7
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: -1468.59585112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8387 -5.7320 2.5279 11.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4785 -158.5636 -184.9282 23.7884 -13.1150 -1.4356

JOB |

Energies

Energy Value Units
SCF Done: -1468.59579515 Eh
Zero-point correction 0.480943 Eh
Thermal correction to Energy 0.511231 Eh
Thermal correction to Enthalpy 0.512175 Eh
Thermal correction to Gibbs Free Energy 0.416908 Eh
Sum of electronic and zero-point Energies -1468.114852 Eh
Sum of electronic and thermal Energies -1468.084564 Eh
Sum of electronic and thermal Enthalpies -1468.083620 Eh
Sum of electronic and thermal Free Energies -1468.178887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7694 -6.2277 -1.3564 11.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4365 -154.2696 -188.6084 -23.6035 -11.1468 -0.0343

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