GENERAL INFO

Title: 000156103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 4
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: -1035.57503254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3109 2.0792 -4.0348 6.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7674 -121.9276 -140.5188 18.4144 6.7510 -0.6191

JOB |

Energies

Energy Value Units
SCF Done: -1035.57498472 Eh
Zero-point correction 0.348038 Eh
Thermal correction to Energy 0.367460 Eh
Thermal correction to Enthalpy 0.368404 Eh
Thermal correction to Gibbs Free Energy 0.301776 Eh
Sum of electronic and zero-point Energies -1035.226947 Eh
Sum of electronic and thermal Energies -1035.207525 Eh
Sum of electronic and thermal Enthalpies -1035.206580 Eh
Sum of electronic and thermal Free Energies -1035.273208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4630 2.4634 -3.6352 6.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6560 -122.6436 -140.9905 19.0825 9.8426 -0.7007

Report data Creative Commons License
This HTML file Creative Commons License