GENERAL INFO

Title: 000100578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -958.226736072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5988 2.5452 -2.2225 3.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9824 -111.7371 -116.3476 -3.5103 4.8238 -2.7661

JOB |

Energies

Energy Value Units
SCF Done: -958.226770757 Eh
Zero-point correction 0.310745 Eh
Thermal correction to Energy 0.330499 Eh
Thermal correction to Enthalpy 0.331444 Eh
Thermal correction to Gibbs Free Energy 0.260218 Eh
Sum of electronic and zero-point Energies -957.916026 Eh
Sum of electronic and thermal Energies -957.896271 Eh
Sum of electronic and thermal Enthalpies -957.895327 Eh
Sum of electronic and thermal Free Energies -957.966553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6765 2.4107 -2.3466 3.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1563 -112.2014 -115.9306 -3.0631 4.8466 -3.0327

Report data Creative Commons License
This HTML file Creative Commons License