GENERAL INFO

Title: 000107027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 O 2
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: -1083.93572594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 -1.0398 -1.4088 1.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5551 -153.1056 -158.1738 -1.3901 -4.9947 -3.5896

JOB |

Energies

Energy Value Units
SCF Done: -1083.93565001 Eh
Zero-point correction 0.521376 Eh
Thermal correction to Energy 0.548217 Eh
Thermal correction to Enthalpy 0.549162 Eh
Thermal correction to Gibbs Free Energy 0.464403 Eh
Sum of electronic and zero-point Energies -1083.414274 Eh
Sum of electronic and thermal Energies -1083.387433 Eh
Sum of electronic and thermal Enthalpies -1083.386488 Eh
Sum of electronic and thermal Free Energies -1083.471247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0554 -1.1008 -1.3607 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1165 -153.5385 -157.0393 -1.7386 -5.1269 -3.7166

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