GENERAL INFO

Title: 000263384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167686
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: -807.007678509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7739 0.1382 -2.7154 3.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7778 -97.2494 -109.0333 -1.7551 3.4585 -0.4798

JOB |

Energies

Energy Value Units
SCF Done: -807.007690094 Eh
Zero-point correction 0.295554 Eh
Thermal correction to Energy 0.312672 Eh
Thermal correction to Enthalpy 0.313616 Eh
Thermal correction to Gibbs Free Energy 0.249851 Eh
Sum of electronic and zero-point Energies -806.712136 Eh
Sum of electronic and thermal Energies -806.695018 Eh
Sum of electronic and thermal Enthalpies -806.694074 Eh
Sum of electronic and thermal Free Energies -806.757839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6833 -0.2515 -2.7642 3.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1811 -97.4697 -108.8690 -1.9455 -3.4718 -0.5425

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