GENERAL INFO

Title: 000135233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1344.04572336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7263 0.8279 1.3776 2.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4445 -168.3219 -170.2474 -16.3933 22.4901 2.9171

JOB |

Energies

Energy Value Units
SCF Done: -1344.04581966 Eh
Zero-point correction 0.487192 Eh
Thermal correction to Energy 0.515696 Eh
Thermal correction to Enthalpy 0.516641 Eh
Thermal correction to Gibbs Free Energy 0.429500 Eh
Sum of electronic and zero-point Energies -1343.558628 Eh
Sum of electronic and thermal Energies -1343.530123 Eh
Sum of electronic and thermal Enthalpies -1343.529179 Eh
Sum of electronic and thermal Free Energies -1343.616320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7018 0.4302 1.5763 2.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8360 -169.4859 -168.8564 -21.1543 18.1107 3.1513

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