GENERAL INFO

Title: 000100771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -921.127011758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0496 0.1004 -0.3020 3.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1935 -116.1301 -121.6965 3.3707 -1.6304 1.6019

JOB |

Energies

Energy Value Units
SCF Done: -921.127015846 Eh
Zero-point correction 0.308798 Eh
Thermal correction to Energy 0.329291 Eh
Thermal correction to Enthalpy 0.330235 Eh
Thermal correction to Gibbs Free Energy 0.256639 Eh
Sum of electronic and zero-point Energies -920.818218 Eh
Sum of electronic and thermal Energies -920.797725 Eh
Sum of electronic and thermal Enthalpies -920.796780 Eh
Sum of electronic and thermal Free Energies -920.870377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0427 -0.0251 0.3779 3.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2321 -115.8527 -121.7937 -2.8985 -1.8064 -1.5695

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