GENERAL INFO

Title: 000232018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139540
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: -1193.58799342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 1.5007 -0.0008 1.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5467 -152.2494 -177.8868 -7.6570 0.8120 0.8577

JOB |

Energies

Energy Value Units
SCF Done: -1193.58807626 Eh
Zero-point correction 0.458445 Eh
Thermal correction to Energy 0.488025 Eh
Thermal correction to Enthalpy 0.488969 Eh
Thermal correction to Gibbs Free Energy 0.398180 Eh
Sum of electronic and zero-point Energies -1193.129631 Eh
Sum of electronic and thermal Energies -1193.100051 Eh
Sum of electronic and thermal Enthalpies -1193.099107 Eh
Sum of electronic and thermal Free Energies -1193.189897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7846 1.4798 -0.1710 1.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7623 -152.5849 -177.3413 7.9066 -0.1478 -3.8239

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