GENERAL INFO

Title: 000041819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -926.917773849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6153 1.0819 -2.7440 3.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4763 -127.3844 -124.8628 -1.8583 -4.0156 -8.0597

JOB |

Energies

Energy Value Units
SCF Done: -926.917779626 Eh
Zero-point correction 0.407476 Eh
Thermal correction to Energy 0.430488 Eh
Thermal correction to Enthalpy 0.431432 Eh
Thermal correction to Gibbs Free Energy 0.353799 Eh
Sum of electronic and zero-point Energies -926.510303 Eh
Sum of electronic and thermal Energies -926.487292 Eh
Sum of electronic and thermal Enthalpies -926.486347 Eh
Sum of electronic and thermal Free Energies -926.563981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 -1.2112 -2.6949 3.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4804 -126.7692 -125.5693 -1.6902 3.6709 8.2459

Report data Creative Commons License
This HTML file Creative Commons License