GENERAL INFO

Title: 000271650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H32O3
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: -1195.93224786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7506 -3.1587 -1.3188 5.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9681 -166.7102 -170.5429 -24.8163 -10.1447 -1.1061

JOB |

Energies

Energy Value Units
SCF Done: -1195.93214250 Eh
Zero-point correction 0.506607 Eh
Thermal correction to Energy 0.535633 Eh
Thermal correction to Enthalpy 0.536578 Eh
Thermal correction to Gibbs Free Energy 0.439527 Eh
Sum of electronic and zero-point Energies -1195.425536 Eh
Sum of electronic and thermal Energies -1195.396509 Eh
Sum of electronic and thermal Enthalpies -1195.395565 Eh
Sum of electronic and thermal Free Energies -1195.492616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6540 -2.4429 2.5432 5.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5480 -168.0227 -171.3891 19.8659 -20.4255 0.4105

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