GENERAL INFO

Title: 000144875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 1
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: -968.358261154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4538 -0.0181 2.6194 2.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9430 -142.5196 -149.2923 -0.7921 1.8628 0.2437

JOB |

Energies

Energy Value Units
SCF Done: -968.358259063 Eh
Zero-point correction 0.462742 Eh
Thermal correction to Energy 0.488160 Eh
Thermal correction to Enthalpy 0.489104 Eh
Thermal correction to Gibbs Free Energy 0.406678 Eh
Sum of electronic and zero-point Energies -967.895517 Eh
Sum of electronic and thermal Energies -967.870099 Eh
Sum of electronic and thermal Enthalpies -967.869155 Eh
Sum of electronic and thermal Free Energies -967.951581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2885 0.0428 2.6422 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2407 -142.4783 -148.9875 -0.9667 3.3254 -0.0128

Report data Creative Commons License
This HTML file Creative Commons License