GENERAL INFO

Title: 000090571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65252
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: -843.841597621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2519 1.3274 -2.9017 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3557 -105.7262 -109.6665 0.5882 -0.0329 5.9573

JOB |

Energies

Energy Value Units
SCF Done: -843.841558105 Eh
Zero-point correction 0.277210 Eh
Thermal correction to Energy 0.295165 Eh
Thermal correction to Enthalpy 0.296109 Eh
Thermal correction to Gibbs Free Energy 0.229911 Eh
Sum of electronic and zero-point Energies -843.564348 Eh
Sum of electronic and thermal Energies -843.546393 Eh
Sum of electronic and thermal Enthalpies -843.545449 Eh
Sum of electronic and thermal Free Energies -843.611647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1422 1.4944 -2.8267 3.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4405 -106.0813 -109.0615 1.3082 -0.6528 5.9347

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