GENERAL INFO

Title: 000131191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 5
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: -1268.90819754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7676 4.1568 -2.3128 5.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1623 -161.0857 -168.8382 1.7597 -3.3521 1.8741

JOB |

Energies

Energy Value Units
SCF Done: -1268.90801539 Eh
Zero-point correction 0.480259 Eh
Thermal correction to Energy 0.508313 Eh
Thermal correction to Enthalpy 0.509257 Eh
Thermal correction to Gibbs Free Energy 0.421748 Eh
Sum of electronic and zero-point Energies -1268.427757 Eh
Sum of electronic and thermal Energies -1268.399702 Eh
Sum of electronic and thermal Enthalpies -1268.398758 Eh
Sum of electronic and thermal Free Energies -1268.486268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2695 2.4163 2.4946 5.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5004 -160.1386 -169.0560 2.2816 -4.2687 0.6569

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