GENERAL INFO

Title: 000266196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28O3
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: -1193.57267323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4692 2.9366 -1.9528 3.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4808 -172.4804 -160.4931 -8.7555 -4.4692 -4.6098

JOB |

Energies

Energy Value Units
SCF Done: -1193.57256488 Eh
Zero-point correction 0.468494 Eh
Thermal correction to Energy 0.493001 Eh
Thermal correction to Enthalpy 0.493945 Eh
Thermal correction to Gibbs Free Energy 0.412660 Eh
Sum of electronic and zero-point Energies -1193.104071 Eh
Sum of electronic and thermal Energies -1193.079564 Eh
Sum of electronic and thermal Enthalpies -1193.078620 Eh
Sum of electronic and thermal Free Energies -1193.159905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4364 3.4338 0.8583 3.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7587 -160.8139 -171.8147 -1.8271 -9.2151 -5.6714

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