GENERAL INFO

Title: 000157694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -922.344793637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3211 3.2138 -2.6420 5.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7246 -111.6602 -123.8024 18.7395 -4.4881 2.3014

JOB |

Energies

Energy Value Units
SCF Done: -922.344813557 Eh
Zero-point correction 0.336454 Eh
Thermal correction to Energy 0.355194 Eh
Thermal correction to Enthalpy 0.356138 Eh
Thermal correction to Gibbs Free Energy 0.289957 Eh
Sum of electronic and zero-point Energies -922.008360 Eh
Sum of electronic and thermal Energies -921.989620 Eh
Sum of electronic and thermal Enthalpies -921.988675 Eh
Sum of electronic and thermal Free Energies -922.054857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3654 3.1752 2.6158 5.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5053 -112.7882 -123.7465 -19.8389 -3.2794 -2.5957

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