GENERAL INFO

Title: 000261668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O4
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: -1074.85971076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7589 -144.6192 -145.1781 28.3512 -0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1074.85970984 Eh
Zero-point correction 0.372978 Eh
Thermal correction to Energy 0.396634 Eh
Thermal correction to Enthalpy 0.397578 Eh
Thermal correction to Gibbs Free Energy 0.311935 Eh
Sum of electronic and zero-point Energies -1074.486732 Eh
Sum of electronic and thermal Energies -1074.463076 Eh
Sum of electronic and thermal Enthalpies -1074.462132 Eh
Sum of electronic and thermal Free Energies -1074.547775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5867 -144.7909 -145.1781 28.2570 0.0003 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License