GENERAL INFO

Title: 000066393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -923.541928994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3443 -4.4494 2.5122 9.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9991 -127.0574 -123.0428 -6.1890 3.0627 1.3025

JOB |

Energies

Energy Value Units
SCF Done: -923.541907341 Eh
Zero-point correction 0.360544 Eh
Thermal correction to Energy 0.379185 Eh
Thermal correction to Enthalpy 0.380129 Eh
Thermal correction to Gibbs Free Energy 0.314605 Eh
Sum of electronic and zero-point Energies -923.181364 Eh
Sum of electronic and thermal Energies -923.162722 Eh
Sum of electronic and thermal Enthalpies -923.161778 Eh
Sum of electronic and thermal Free Energies -923.227302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3030 4.5412 -2.4837 9.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6079 -127.1445 -122.9820 7.1577 -3.4484 1.2356

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