GENERAL INFO

Title: 000168782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -806.978073119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4639 0.4631 -0.4083 0.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5973 -112.2015 -104.8236 14.0346 -2.5098 3.5375

JOB |

Energies

Energy Value Units
SCF Done: -806.978079480 Eh
Zero-point correction 0.291699 Eh
Thermal correction to Energy 0.309672 Eh
Thermal correction to Enthalpy 0.310616 Eh
Thermal correction to Gibbs Free Energy 0.247756 Eh
Sum of electronic and zero-point Energies -806.686381 Eh
Sum of electronic and thermal Energies -806.668407 Eh
Sum of electronic and thermal Enthalpies -806.667463 Eh
Sum of electronic and thermal Free Energies -806.730323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4627 0.4683 0.4039 0.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2986 -112.5232 -104.8028 -14.0116 -2.4371 -3.4460

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