GENERAL INFO

Title: 000283905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O7
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: -1415.59600327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5073 -3.3701 1.9584 5.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3086 -160.2039 -178.5528 -1.1940 9.9453 6.8005

JOB |

Energies

Energy Value Units
SCF Done: -1415.59600241 Eh
Zero-point correction 0.421998 Eh
Thermal correction to Energy 0.451234 Eh
Thermal correction to Enthalpy 0.452179 Eh
Thermal correction to Gibbs Free Energy 0.362428 Eh
Sum of electronic and zero-point Energies -1415.174004 Eh
Sum of electronic and thermal Energies -1415.144768 Eh
Sum of electronic and thermal Enthalpies -1415.143824 Eh
Sum of electronic and thermal Free Energies -1415.233575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3311 3.3681 -2.2491 5.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0899 -159.0970 -179.4689 -0.4061 -8.6231 5.6052

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