GENERAL INFO

Title: 000100176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1317.20402322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6594 6.2480 -0.8790 8.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8076 -172.4972 -154.8652 8.9233 -13.5378 10.7601

JOB |

Energies

Energy Value Units
SCF Done: -1317.20412135 Eh
Zero-point correction 0.380451 Eh
Thermal correction to Energy 0.407206 Eh
Thermal correction to Enthalpy 0.408150 Eh
Thermal correction to Gibbs Free Energy 0.320866 Eh
Sum of electronic and zero-point Energies -1316.823670 Eh
Sum of electronic and thermal Energies -1316.796915 Eh
Sum of electronic and thermal Enthalpies -1316.795971 Eh
Sum of electronic and thermal Free Energies -1316.883256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1239 -5.7665 1.0431 8.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6609 -169.4024 -155.8392 -9.1977 14.7834 10.0539

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