GENERAL INFO

Title: 000248268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.391613395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 0.7953 0.9168 1.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4061 -117.9584 -126.5905 20.8484 -3.9365 -3.2006

JOB |

Energies

Energy Value Units
SCF Done: -922.391632936 Eh
Zero-point correction 0.338032 Eh
Thermal correction to Energy 0.356332 Eh
Thermal correction to Enthalpy 0.357276 Eh
Thermal correction to Gibbs Free Energy 0.293114 Eh
Sum of electronic and zero-point Energies -922.053601 Eh
Sum of electronic and thermal Energies -922.035301 Eh
Sum of electronic and thermal Enthalpies -922.034357 Eh
Sum of electronic and thermal Free Energies -922.098519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3130 -0.8000 -0.9208 1.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7577 -118.7625 -126.4646 -20.8687 3.9644 -3.2830

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