GENERAL INFO

Title: 000263919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O4
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: -1267.50295118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3890 0.4398 2.6523 3.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5756 -155.5584 -173.0747 6.5968 3.4486 -5.2510

JOB |

Energies

Energy Value Units
SCF Done: -1267.50290463 Eh
Zero-point correction 0.444623 Eh
Thermal correction to Energy 0.470477 Eh
Thermal correction to Enthalpy 0.471421 Eh
Thermal correction to Gibbs Free Energy 0.385652 Eh
Sum of electronic and zero-point Energies -1267.058282 Eh
Sum of electronic and thermal Energies -1267.032428 Eh
Sum of electronic and thermal Enthalpies -1267.031484 Eh
Sum of electronic and thermal Free Energies -1267.117253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4708 0.6892 2.5532 3.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9840 -155.5826 -172.1617 6.6556 2.6868 -6.3683

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