GENERAL INFO

Title: 000126362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 O 1
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: -1043.30519703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1510 0.4709 -1.8226 2.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3006 -142.7645 -164.0573 -4.0823 26.8432 5.2011

JOB |

Energies

Energy Value Units
SCF Done: -1043.30527539 Eh
Zero-point correction 0.459138 Eh
Thermal correction to Energy 0.483331 Eh
Thermal correction to Enthalpy 0.484275 Eh
Thermal correction to Gibbs Free Energy 0.402124 Eh
Sum of electronic and zero-point Energies -1042.846138 Eh
Sum of electronic and thermal Energies -1042.821944 Eh
Sum of electronic and thermal Enthalpies -1042.821000 Eh
Sum of electronic and thermal Free Energies -1042.903151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1406 -0.7524 1.7328 2.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6124 -144.2501 -162.3991 7.6340 -25.2023 7.3621

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