GENERAL INFO

Title: 000291149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO7
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: -1510.22845077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8494 4.6899 0.7293 5.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4173 -164.9085 -183.6717 -16.9468 5.7575 3.7786

JOB |

Energies

Energy Value Units
SCF Done: -1510.22852651 Eh
Zero-point correction 0.468451 Eh
Thermal correction to Energy 0.499601 Eh
Thermal correction to Enthalpy 0.500545 Eh
Thermal correction to Gibbs Free Energy 0.399451 Eh
Sum of electronic and zero-point Energies -1509.760076 Eh
Sum of electronic and thermal Energies -1509.728925 Eh
Sum of electronic and thermal Enthalpies -1509.727981 Eh
Sum of electronic and thermal Free Energies -1509.829075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5101 5.4782 0.6082 5.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6416 -178.3257 -183.4944 -12.4898 5.5227 4.8334

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