GENERAL INFO

Title: 000202519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1117.66406961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3883 3.2597 0.1275 3.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3141 -153.4558 -149.2313 -11.5762 6.5388 -0.6372

JOB |

Energies

Energy Value Units
SCF Done: -1117.66402039 Eh
Zero-point correction 0.461283 Eh
Thermal correction to Energy 0.490232 Eh
Thermal correction to Enthalpy 0.491176 Eh
Thermal correction to Gibbs Free Energy 0.401008 Eh
Sum of electronic and zero-point Energies -1117.202737 Eh
Sum of electronic and thermal Energies -1117.173788 Eh
Sum of electronic and thermal Enthalpies -1117.172844 Eh
Sum of electronic and thermal Free Energies -1117.263012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5825 -2.8986 1.2885 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5947 -154.3732 -150.5947 -10.9057 -2.0086 1.9437

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