GENERAL INFO

Title: 000271866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.200799738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3870 1.8616 1.1050 4.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3117 -114.7405 -130.6101 -3.3252 -5.6406 -1.7748

JOB |

Energies

Energy Value Units
SCF Done: -921.200815082 Eh
Zero-point correction 0.311860 Eh
Thermal correction to Energy 0.331734 Eh
Thermal correction to Enthalpy 0.332678 Eh
Thermal correction to Gibbs Free Energy 0.259696 Eh
Sum of electronic and zero-point Energies -920.888955 Eh
Sum of electronic and thermal Energies -920.869081 Eh
Sum of electronic and thermal Enthalpies -920.868137 Eh
Sum of electronic and thermal Free Energies -920.941119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3809 -1.4560 1.6145 4.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1325 -115.3464 -130.4330 -1.3600 5.8893 -2.7685

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