GENERAL INFO

Title: 000198491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.897576046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2084 -0.2324 -2.2621 2.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2103 -114.7233 -102.2867 -2.7339 -8.7557 0.1712

JOB |

Energies

Energy Value Units
SCF Done: -843.897537792 Eh
Zero-point correction 0.278755 Eh
Thermal correction to Energy 0.296171 Eh
Thermal correction to Enthalpy 0.297115 Eh
Thermal correction to Gibbs Free Energy 0.231968 Eh
Sum of electronic and zero-point Energies -843.618783 Eh
Sum of electronic and thermal Energies -843.601367 Eh
Sum of electronic and thermal Enthalpies -843.600423 Eh
Sum of electronic and thermal Free Energies -843.665570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1338 0.6612 -2.1819 2.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4979 -112.9734 -104.8755 1.0176 -8.5970 -4.3312

Report data Creative Commons License
This HTML file Creative Commons License