GENERAL INFO

Title: 000196516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 3
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: -1116.28882233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6164 -0.3569 1.4407 1.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7313 -137.9741 -160.6885 -12.1537 -8.9990 -5.3070

JOB |

Energies

Energy Value Units
SCF Done: -1116.28882364 Eh
Zero-point correction 0.434263 Eh
Thermal correction to Energy 0.456473 Eh
Thermal correction to Enthalpy 0.457417 Eh
Thermal correction to Gibbs Free Energy 0.383417 Eh
Sum of electronic and zero-point Energies -1115.854560 Eh
Sum of electronic and thermal Energies -1115.832351 Eh
Sum of electronic and thermal Enthalpies -1115.831407 Eh
Sum of electronic and thermal Free Energies -1115.905407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6260 -0.2774 1.4541 1.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7847 -137.6365 -160.2243 -12.1495 -8.4820 -5.7716

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