GENERAL INFO

Title: 000134366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
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: -1041.23707902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -1.0963 -0.9982 1.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5464 -153.0262 -151.2772 -2.4230 -0.2734 -13.0557

JOB |

Energies

Energy Value Units
SCF Done: -1041.23707587 Eh
Zero-point correction 0.436422 Eh
Thermal correction to Energy 0.462342 Eh
Thermal correction to Enthalpy 0.463286 Eh
Thermal correction to Gibbs Free Energy 0.381362 Eh
Sum of electronic and zero-point Energies -1040.800654 Eh
Sum of electronic and thermal Energies -1040.774734 Eh
Sum of electronic and thermal Enthalpies -1040.773790 Eh
Sum of electronic and thermal Free Energies -1040.855713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4633 1.0841 1.0255 1.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7150 -152.2330 -152.0189 3.2858 0.6809 -13.1200

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