GENERAL INFO

Title: 000134261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 32 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: -1120.74591365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3435 -0.4893 0.3101 9.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3948 -160.9743 -165.8280 8.3894 -1.4231 1.1516

JOB |

Energies

Energy Value Units
SCF Done: -1120.74591502 Eh
Zero-point correction 0.498522 Eh
Thermal correction to Energy 0.528005 Eh
Thermal correction to Enthalpy 0.528949 Eh
Thermal correction to Gibbs Free Energy 0.435442 Eh
Sum of electronic and zero-point Energies -1120.247393 Eh
Sum of electronic and thermal Energies -1120.217910 Eh
Sum of electronic and thermal Enthalpies -1120.216966 Eh
Sum of electronic and thermal Free Energies -1120.310473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3429 -0.4925 -0.3352 9.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9540 -160.8208 -165.9360 -8.2252 -1.9073 -0.8706

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