GENERAL INFO

Title: 000040210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -1283.95345063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8636 0.9094 2.0902 2.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9993 -146.2506 -161.1138 -5.4068 1.4359 -5.0212

JOB |

Energies

Energy Value Units
SCF Done: -1283.95335419 Eh
Zero-point correction 0.461590 Eh
Thermal correction to Energy 0.490367 Eh
Thermal correction to Enthalpy 0.491311 Eh
Thermal correction to Gibbs Free Energy 0.398564 Eh
Sum of electronic and zero-point Energies -1283.491764 Eh
Sum of electronic and thermal Energies -1283.462987 Eh
Sum of electronic and thermal Enthalpies -1283.462043 Eh
Sum of electronic and thermal Free Energies -1283.554790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9067 -1.0823 -1.9651 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5953 -148.7466 -159.4857 6.2982 -2.4693 -6.6802

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