GENERAL INFO

Title: 000229624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O4
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: -1035.60363484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2947 0.6136 -2.8403 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0868 -133.6305 -121.1830 -12.0394 3.4263 2.0602

JOB |

Energies

Energy Value Units
SCF Done: -1035.60361203 Eh
Zero-point correction 0.342341 Eh
Thermal correction to Energy 0.365115 Eh
Thermal correction to Enthalpy 0.366060 Eh
Thermal correction to Gibbs Free Energy 0.287515 Eh
Sum of electronic and zero-point Energies -1035.261271 Eh
Sum of electronic and thermal Energies -1035.238497 Eh
Sum of electronic and thermal Enthalpies -1035.237552 Eh
Sum of electronic and thermal Free Energies -1035.316097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 -0.5531 2.8636 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3598 -132.4376 -121.1896 11.0793 -2.4935 1.6286

Report data Creative Commons License
This HTML file Creative Commons License