GENERAL INFO

Title: 000103903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -850.568279796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 0.1286 -0.7444 1.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8157 -126.5330 -126.7208 -1.2538 8.4011 -4.6649

JOB |

Energies

Energy Value Units
SCF Done: -850.568278545 Eh
Zero-point correction 0.381175 Eh
Thermal correction to Energy 0.402433 Eh
Thermal correction to Enthalpy 0.403377 Eh
Thermal correction to Gibbs Free Energy 0.328129 Eh
Sum of electronic and zero-point Energies -850.187104 Eh
Sum of electronic and thermal Energies -850.165845 Eh
Sum of electronic and thermal Enthalpies -850.164901 Eh
Sum of electronic and thermal Free Energies -850.240150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8776 -0.1584 0.6791 1.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5024 -126.1069 -128.3553 1.4690 -6.3206 -4.2719

Report data Creative Commons License
This HTML file Creative Commons License