GENERAL INFO

Title: 000164019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1395.83914941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9527 0.2166 -0.6154 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0915 -167.9233 -167.9965 -1.5014 -6.8509 -7.2402

JOB |

Energies

Energy Value Units
SCF Done: -1395.83902885 Eh
Zero-point correction 0.435747 Eh
Thermal correction to Energy 0.464922 Eh
Thermal correction to Enthalpy 0.465867 Eh
Thermal correction to Gibbs Free Energy 0.371546 Eh
Sum of electronic and zero-point Energies -1395.403282 Eh
Sum of electronic and thermal Energies -1395.374107 Eh
Sum of electronic and thermal Enthalpies -1395.373162 Eh
Sum of electronic and thermal Free Energies -1395.467482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9584 0.4315 0.4553 3.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7402 -161.1244 -174.5766 -2.7437 -6.9119 0.6152

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