GENERAL INFO

Title: 000201770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1232.97769825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3304 1.6141 -2.0887 2.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3542 -156.7681 -163.7550 11.3907 1.8172 3.9575

JOB |

Energies

Energy Value Units
SCF Done: -1232.97782121 Eh
Zero-point correction 0.506356 Eh
Thermal correction to Energy 0.534562 Eh
Thermal correction to Enthalpy 0.535506 Eh
Thermal correction to Gibbs Free Energy 0.446542 Eh
Sum of electronic and zero-point Energies -1232.471465 Eh
Sum of electronic and thermal Energies -1232.443260 Eh
Sum of electronic and thermal Enthalpies -1232.442315 Eh
Sum of electronic and thermal Free Energies -1232.531280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3535 -0.1938 2.6209 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7147 -155.7427 -165.4987 -11.5690 4.8986 -1.3258

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