GENERAL INFO

Title: 000023890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1318.37384250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8571 3.5110 1.7869 7.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4804 -168.0320 -159.5759 -13.8567 -20.8389 -13.4091

JOB |

Energies

Energy Value Units
SCF Done: -1318.37385200 Eh
Zero-point correction 0.400617 Eh
Thermal correction to Energy 0.429054 Eh
Thermal correction to Enthalpy 0.429998 Eh
Thermal correction to Gibbs Free Energy 0.339497 Eh
Sum of electronic and zero-point Energies -1317.973235 Eh
Sum of electronic and thermal Energies -1317.944798 Eh
Sum of electronic and thermal Enthalpies -1317.943854 Eh
Sum of electronic and thermal Free Energies -1318.034355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6769 -3.3904 -2.4696 7.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6952 -165.5257 -165.2818 10.8720 22.2781 -14.9578

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