GENERAL INFO

Title: 000267358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3
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: -1002.03851764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4792 -1.2263 1.2643 6.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1729 -128.2570 -136.7996 -8.8647 -0.2285 -0.3704

JOB |

Energies

Energy Value Units
SCF Done: -1002.03852866 Eh
Zero-point correction 0.415879 Eh
Thermal correction to Energy 0.437661 Eh
Thermal correction to Enthalpy 0.438605 Eh
Thermal correction to Gibbs Free Energy 0.364395 Eh
Sum of electronic and zero-point Energies -1001.622649 Eh
Sum of electronic and thermal Energies -1001.600867 Eh
Sum of electronic and thermal Enthalpies -1001.599923 Eh
Sum of electronic and thermal Free Energies -1001.674134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4466 1.4769 -1.1478 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8476 -128.5454 -136.6157 9.6880 1.3681 0.4908

Report data Creative Commons License
This HTML file Creative Commons License