GENERAL INFO

Title: 000131685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1435.09224994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8830 -0.7711 2.0746 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6041 -169.2215 -174.7194 -0.2561 -14.8324 -1.2159

JOB |

Energies

Energy Value Units
SCF Done: -1435.09221653 Eh
Zero-point correction 0.463851 Eh
Thermal correction to Energy 0.494383 Eh
Thermal correction to Enthalpy 0.495327 Eh
Thermal correction to Gibbs Free Energy 0.396548 Eh
Sum of electronic and zero-point Energies -1434.628365 Eh
Sum of electronic and thermal Energies -1434.597833 Eh
Sum of electronic and thermal Enthalpies -1434.596889 Eh
Sum of electronic and thermal Free Energies -1434.695668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6009 1.6598 1.6004 2.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4447 -168.2722 -182.3344 5.4083 13.2762 -2.3134

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