GENERAL INFO

Title: 000179577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1231.81448875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1581 -4.4163 -3.8698 6.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6778 -181.3278 -172.3832 9.9859 24.2799 -3.5052

JOB |

Energies

Energy Value Units
SCF Done: -1231.81432505 Eh
Zero-point correction 0.484847 Eh
Thermal correction to Energy 0.510851 Eh
Thermal correction to Enthalpy 0.511795 Eh
Thermal correction to Gibbs Free Energy 0.430330 Eh
Sum of electronic and zero-point Energies -1231.329478 Eh
Sum of electronic and thermal Energies -1231.303474 Eh
Sum of electronic and thermal Enthalpies -1231.302530 Eh
Sum of electronic and thermal Free Energies -1231.383996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0862 4.8879 -3.3202 6.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4208 -182.6488 -170.4258 12.8820 -23.8592 2.8959

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