GENERAL INFO

Title: 000263385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167685
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: -807.022201397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 -0.0164 4.5111 4.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5317 -101.1049 -111.3115 -4.5679 -4.4316 3.1857

JOB |

Energies

Energy Value Units
SCF Done: -807.022220012 Eh
Zero-point correction 0.296239 Eh
Thermal correction to Energy 0.313433 Eh
Thermal correction to Enthalpy 0.314377 Eh
Thermal correction to Gibbs Free Energy 0.250517 Eh
Sum of electronic and zero-point Energies -806.725981 Eh
Sum of electronic and thermal Energies -806.708787 Eh
Sum of electronic and thermal Enthalpies -806.707843 Eh
Sum of electronic and thermal Free Energies -806.771703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3576 0.3510 -4.4842 4.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6475 -98.9547 -110.4521 3.0345 3.7004 4.8976

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