GENERAL INFO

Title: 000150839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1120.05355861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5742 0.0066 -0.1133 2.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0991 -162.0669 -154.1361 -14.4154 9.1964 -1.2363

JOB |

Energies

Energy Value Units
SCF Done: -1120.05360421 Eh
Zero-point correction 0.515386 Eh
Thermal correction to Energy 0.540606 Eh
Thermal correction to Enthalpy 0.541550 Eh
Thermal correction to Gibbs Free Energy 0.463575 Eh
Sum of electronic and zero-point Energies -1119.538218 Eh
Sum of electronic and thermal Energies -1119.512998 Eh
Sum of electronic and thermal Enthalpies -1119.512054 Eh
Sum of electronic and thermal Free Energies -1119.590029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5729 0.0042 -0.1321 2.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2089 -162.1370 -153.8755 -13.8017 9.8858 -0.8752

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