GENERAL INFO

Title: 000113200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 4
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: -996.348830416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0004 -0.0092 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3437 -146.7446 -113.3241 -13.7918 -0.0270 -0.0673

JOB |

Energies

Energy Value Units
SCF Done: -996.348839596 Eh
Zero-point correction 0.312909 Eh
Thermal correction to Energy 0.331572 Eh
Thermal correction to Enthalpy 0.332516 Eh
Thermal correction to Gibbs Free Energy 0.260879 Eh
Sum of electronic and zero-point Energies -996.035931 Eh
Sum of electronic and thermal Energies -996.017268 Eh
Sum of electronic and thermal Enthalpies -996.016324 Eh
Sum of electronic and thermal Free Energies -996.087961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.0092 0.0004 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9218 -113.3241 -146.1638 -0.0365 14.8027 0.0789

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