GENERAL INFO

Title: 000116748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89813
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: -843.873679802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3265 0.0191 0.5694 2.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2301 -122.1013 -114.5459 -0.3116 -3.1426 0.0859

JOB |

Energies

Energy Value Units
SCF Done: -843.873666399 Eh
Zero-point correction 0.279215 Eh
Thermal correction to Energy 0.296015 Eh
Thermal correction to Enthalpy 0.296959 Eh
Thermal correction to Gibbs Free Energy 0.235553 Eh
Sum of electronic and zero-point Energies -843.594451 Eh
Sum of electronic and thermal Energies -843.577652 Eh
Sum of electronic and thermal Enthalpies -843.576707 Eh
Sum of electronic and thermal Free Energies -843.638113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3089 0.0251 -0.6371 2.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0824 -122.1035 -115.0174 0.1887 -2.7415 -0.0484

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