GENERAL INFO

Title: 000187997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 4
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: -1191.34383065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4133 -0.4595 2.8379 3.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7665 -147.5478 -158.6288 -7.2525 -0.0070 -4.3046

JOB |

Energies

Energy Value Units
SCF Done: -1191.34386632 Eh
Zero-point correction 0.429530 Eh
Thermal correction to Energy 0.456247 Eh
Thermal correction to Enthalpy 0.457192 Eh
Thermal correction to Gibbs Free Energy 0.370427 Eh
Sum of electronic and zero-point Energies -1190.914336 Eh
Sum of electronic and thermal Energies -1190.887619 Eh
Sum of electronic and thermal Enthalpies -1190.886675 Eh
Sum of electronic and thermal Free Energies -1190.973439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4200 -0.2947 2.8538 3.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7051 -151.1060 -156.8066 -7.8464 -1.9346 5.4290

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