GENERAL INFO

Title: 000153326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98301
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: -921.139844730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4669 1.5578 -1.3400 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1434 -125.6064 -110.4338 -10.1324 -4.5185 -20.5310

JOB |

Energies

Energy Value Units
SCF Done: -921.139862975 Eh
Zero-point correction 0.309687 Eh
Thermal correction to Energy 0.329978 Eh
Thermal correction to Enthalpy 0.330922 Eh
Thermal correction to Gibbs Free Energy 0.260105 Eh
Sum of electronic and zero-point Energies -920.830176 Eh
Sum of electronic and thermal Energies -920.809885 Eh
Sum of electronic and thermal Enthalpies -920.808941 Eh
Sum of electronic and thermal Free Energies -920.879758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4128 1.5856 -1.3251 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4749 -121.4678 -111.2699 -12.2098 -3.9212 -19.1043

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