GENERAL INFO

Title: 000051865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34253
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: -843.871604941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0354 0.5992 -0.4534 3.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0430 -112.4002 -113.7197 -30.7162 -6.6994 -4.2248

JOB |

Energies

Energy Value Units
SCF Done: -843.871607290 Eh
Zero-point correction 0.277104 Eh
Thermal correction to Energy 0.295237 Eh
Thermal correction to Enthalpy 0.296181 Eh
Thermal correction to Gibbs Free Energy 0.229148 Eh
Sum of electronic and zero-point Energies -843.594503 Eh
Sum of electronic and thermal Energies -843.576371 Eh
Sum of electronic and thermal Enthalpies -843.575426 Eh
Sum of electronic and thermal Free Energies -843.642460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0371 -0.5973 0.4444 3.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9462 -112.5571 -114.0069 30.2593 7.8391 -3.9872

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