GENERAL INFO

Title: 000265710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O5
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: -1071.45025182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7006 3.4352 -1.8132 4.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3445 -133.4030 -131.3069 8.9104 -5.9210 8.1454

JOB |

Energies

Energy Value Units
SCF Done: -1071.45025389 Eh
Zero-point correction 0.318218 Eh
Thermal correction to Energy 0.340105 Eh
Thermal correction to Enthalpy 0.341049 Eh
Thermal correction to Gibbs Free Energy 0.267502 Eh
Sum of electronic and zero-point Energies -1071.132036 Eh
Sum of electronic and thermal Energies -1071.110149 Eh
Sum of electronic and thermal Enthalpies -1071.109205 Eh
Sum of electronic and thermal Free Energies -1071.182752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7100 -3.4038 -1.8580 4.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7643 -132.8558 -131.4085 8.8699 6.4384 -7.9183

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