GENERAL INFO

Title: 000222268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130057
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: -922.394129569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7871 -0.0824 -0.1891 2.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0360 -120.7983 -122.9018 -12.3285 -0.5117 -0.3846

JOB |

Energies

Energy Value Units
SCF Done: -922.394057571 Eh
Zero-point correction 0.333148 Eh
Thermal correction to Energy 0.352624 Eh
Thermal correction to Enthalpy 0.353568 Eh
Thermal correction to Gibbs Free Energy 0.284571 Eh
Sum of electronic and zero-point Energies -922.060909 Eh
Sum of electronic and thermal Energies -922.041434 Eh
Sum of electronic and thermal Enthalpies -922.040490 Eh
Sum of electronic and thermal Free Energies -922.109486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7847 -0.1014 0.2087 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1946 -121.0465 -122.9892 12.0387 -1.7285 0.2655

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