GENERAL INFO

Title: 000158950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96752
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: -923.545006614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7967 -0.5224 -1.0012 2.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0608 -120.2265 -122.2348 -1.8230 -0.5607 -0.0756

JOB |

Energies

Energy Value Units
SCF Done: -923.544953711 Eh
Zero-point correction 0.355734 Eh
Thermal correction to Energy 0.376848 Eh
Thermal correction to Enthalpy 0.377792 Eh
Thermal correction to Gibbs Free Energy 0.301472 Eh
Sum of electronic and zero-point Energies -923.189220 Eh
Sum of electronic and thermal Energies -923.168106 Eh
Sum of electronic and thermal Enthalpies -923.167162 Eh
Sum of electronic and thermal Free Energies -923.243482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7588 -1.0399 -0.5710 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6753 -120.8927 -121.7795 -1.6287 0.0343 -0.9611

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