GENERAL INFO

Title: 000233433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O4
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: -1112.89493025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3322 0.6134 1.0378 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9891 -149.9349 -135.9910 -2.8296 -4.1944 2.0186

JOB |

Energies

Energy Value Units
SCF Done: -1112.89483237 Eh
Zero-point correction 0.376418 Eh
Thermal correction to Energy 0.401164 Eh
Thermal correction to Enthalpy 0.402108 Eh
Thermal correction to Gibbs Free Energy 0.316392 Eh
Sum of electronic and zero-point Energies -1112.518415 Eh
Sum of electronic and thermal Energies -1112.493669 Eh
Sum of electronic and thermal Enthalpies -1112.492724 Eh
Sum of electronic and thermal Free Energies -1112.578441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3601 0.1563 -1.1391 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4604 -148.5298 -137.1552 -0.4673 -5.3507 4.9485

Report data Creative Commons License
This HTML file Creative Commons License