GENERAL INFO

Title: 000164264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100713
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: -1395.84270772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3586 0.5737 2.1545 2.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6557 -163.5496 -173.8310 3.4272 -0.1883 -3.3329

JOB |

Energies

Energy Value Units
SCF Done: -1395.84277221 Eh
Zero-point correction 0.436044 Eh
Thermal correction to Energy 0.465030 Eh
Thermal correction to Enthalpy 0.465974 Eh
Thermal correction to Gibbs Free Energy 0.373053 Eh
Sum of electronic and zero-point Energies -1395.406729 Eh
Sum of electronic and thermal Energies -1395.377743 Eh
Sum of electronic and thermal Enthalpies -1395.376798 Eh
Sum of electronic and thermal Free Energies -1395.469720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4230 -0.0479 2.1884 2.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5800 -162.1213 -174.8270 3.9348 -0.5466 0.0163

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