GENERAL INFO

Title: 000132298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74792
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: -921.174645416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3380 0.1683 1.2688 1.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0244 -136.3895 -124.2073 16.4588 0.4510 -2.4503

JOB |

Energies

Energy Value Units
SCF Done: -921.174630075 Eh
Zero-point correction 0.311552 Eh
Thermal correction to Energy 0.330795 Eh
Thermal correction to Enthalpy 0.331739 Eh
Thermal correction to Gibbs Free Energy 0.264654 Eh
Sum of electronic and zero-point Energies -920.863078 Eh
Sum of electronic and thermal Energies -920.843835 Eh
Sum of electronic and thermal Enthalpies -920.842891 Eh
Sum of electronic and thermal Free Energies -920.909976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3993 0.1573 1.2524 1.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0074 -137.4163 -124.6217 15.3094 1.8809 -1.8453

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