GENERAL INFO

Title: 000250538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -807.000875223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 -1.6835 0.1845 1.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9028 -109.8718 -107.4724 12.1969 -3.6445 1.9073

JOB |

Energies

Energy Value Units
SCF Done: -807.000843561 Eh
Zero-point correction 0.292970 Eh
Thermal correction to Energy 0.311794 Eh
Thermal correction to Enthalpy 0.312739 Eh
Thermal correction to Gibbs Free Energy 0.240973 Eh
Sum of electronic and zero-point Energies -806.707874 Eh
Sum of electronic and thermal Energies -806.689049 Eh
Sum of electronic and thermal Enthalpies -806.688105 Eh
Sum of electronic and thermal Free Energies -806.759870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4291 1.6264 -0.4607 1.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4603 -111.0716 -106.4625 12.6604 -1.6376 -0.7028

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