GENERAL INFO

Title: 000135754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 2
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: -1117.26807986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9337 -1.2529 0.4303 4.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5357 -149.9991 -164.8247 -9.6878 3.7011 -1.7208

JOB |

Energies

Energy Value Units
SCF Done: -1117.26808558 Eh
Zero-point correction 0.438826 Eh
Thermal correction to Energy 0.463229 Eh
Thermal correction to Enthalpy 0.464174 Eh
Thermal correction to Gibbs Free Energy 0.385050 Eh
Sum of electronic and zero-point Energies -1116.829259 Eh
Sum of electronic and thermal Energies -1116.804856 Eh
Sum of electronic and thermal Enthalpies -1116.803912 Eh
Sum of electronic and thermal Free Energies -1116.883036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9317 1.2618 -0.4227 4.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5118 -150.1245 -164.8640 10.1073 -3.6504 -1.5401

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