GENERAL INFO

Title: 000185209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -845.067689881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1238 -1.8733 -2.8166 6.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6988 -103.2306 -120.7692 5.6531 5.0778 0.9252

JOB |

Energies

Energy Value Units
SCF Done: -845.067741462 Eh
Zero-point correction 0.298713 Eh
Thermal correction to Energy 0.317611 Eh
Thermal correction to Enthalpy 0.318556 Eh
Thermal correction to Gibbs Free Energy 0.252483 Eh
Sum of electronic and zero-point Energies -844.769029 Eh
Sum of electronic and thermal Energies -844.750130 Eh
Sum of electronic and thermal Enthalpies -844.749186 Eh
Sum of electronic and thermal Free Energies -844.815259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0420 3.0066 1.7989 6.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9493 -104.7641 -119.7095 -5.6094 -4.0368 -5.6905

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