GENERAL INFO

Title: 000084039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 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: -1472.01995359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1528 4.1318 -0.7747 5.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0123 -193.7716 -176.1778 -14.9554 -29.8005 -10.2717

JOB |

Energies

Energy Value Units
SCF Done: -1472.01999383 Eh
Zero-point correction 0.459574 Eh
Thermal correction to Energy 0.492530 Eh
Thermal correction to Enthalpy 0.493474 Eh
Thermal correction to Gibbs Free Energy 0.392967 Eh
Sum of electronic and zero-point Energies -1471.560419 Eh
Sum of electronic and thermal Energies -1471.527464 Eh
Sum of electronic and thermal Enthalpies -1471.526520 Eh
Sum of electronic and thermal Free Energies -1471.627027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4947 -3.8085 -0.4614 5.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9935 -190.8034 -179.9930 -14.2915 31.5100 9.2550

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