GENERAL INFO

Title: 000164135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1306.97891485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5479 -1.9303 -3.3393 5.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2991 -177.9725 -171.2494 21.3845 17.0640 -13.1921

JOB |

Energies

Energy Value Units
SCF Done: -1306.97890320 Eh
Zero-point correction 0.484602 Eh
Thermal correction to Energy 0.513720 Eh
Thermal correction to Enthalpy 0.514665 Eh
Thermal correction to Gibbs Free Energy 0.424709 Eh
Sum of electronic and zero-point Energies -1306.494301 Eh
Sum of electronic and thermal Energies -1306.465183 Eh
Sum of electronic and thermal Enthalpies -1306.464239 Eh
Sum of electronic and thermal Free Energies -1306.554194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5437 1.2220 3.6623 5.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5432 -172.5490 -176.6667 -18.2224 -21.3287 -13.4289

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