GENERAL INFO

Title: 000157102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1152.09600887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2012 0.8611 -2.5087 2.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0305 -151.2015 -155.5372 8.7754 -8.4322 14.0256

JOB |

Energies

Energy Value Units
SCF Done: -1152.09601656 Eh
Zero-point correction 0.404114 Eh
Thermal correction to Energy 0.429902 Eh
Thermal correction to Enthalpy 0.430846 Eh
Thermal correction to Gibbs Free Energy 0.346788 Eh
Sum of electronic and zero-point Energies -1151.691903 Eh
Sum of electronic and thermal Energies -1151.666115 Eh
Sum of electronic and thermal Enthalpies -1151.665171 Eh
Sum of electronic and thermal Free Energies -1151.749229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 0.8026 -2.5356 2.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4527 -151.6116 -157.5239 6.2282 -6.3509 15.0438

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