GENERAL INFO

Title: 000270591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30O6
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: -1382.11597657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3095 1.2428 2.7018 3.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8705 -158.5112 -166.6542 -2.9420 -9.4227 2.2832

JOB |

Energies

Energy Value Units
SCF Done: -1382.11593373 Eh
Zero-point correction 0.490614 Eh
Thermal correction to Energy 0.522559 Eh
Thermal correction to Enthalpy 0.523503 Eh
Thermal correction to Gibbs Free Energy 0.419976 Eh
Sum of electronic and zero-point Energies -1381.625320 Eh
Sum of electronic and thermal Energies -1381.593375 Eh
Sum of electronic and thermal Enthalpies -1381.592431 Eh
Sum of electronic and thermal Free Energies -1381.695958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0284 1.3635 2.8646 3.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1398 -159.1063 -167.6368 -3.6296 -9.4777 1.4440

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