GENERAL INFO

Title: 000092827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59775
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: -1117.65437645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1326 -0.1564 -0.3644 5.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6403 -136.8153 -153.3591 0.8306 -26.1766 0.2894

JOB |

Energies

Energy Value Units
SCF Done: -1117.65438322 Eh
Zero-point correction 0.469154 Eh
Thermal correction to Energy 0.493648 Eh
Thermal correction to Enthalpy 0.494592 Eh
Thermal correction to Gibbs Free Energy 0.417559 Eh
Sum of electronic and zero-point Energies -1117.185229 Eh
Sum of electronic and thermal Energies -1117.160735 Eh
Sum of electronic and thermal Enthalpies -1117.159791 Eh
Sum of electronic and thermal Free Energies -1117.236824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1345 0.1316 -0.3448 5.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1395 -136.8147 -153.5665 0.9441 26.3888 -0.5668

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