GENERAL INFO

Title: 000273527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170506
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: -1071.42690575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0752 4.4384 -1.1592 10.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9659 -140.0740 -126.8090 15.8450 -5.2402 -4.4183

JOB |

Energies

Energy Value Units
SCF Done: -1071.42679652 Eh
Zero-point correction 0.321889 Eh
Thermal correction to Energy 0.341283 Eh
Thermal correction to Enthalpy 0.342227 Eh
Thermal correction to Gibbs Free Energy 0.271394 Eh
Sum of electronic and zero-point Energies -1071.104908 Eh
Sum of electronic and thermal Energies -1071.085514 Eh
Sum of electronic and thermal Enthalpies -1071.084570 Eh
Sum of electronic and thermal Free Energies -1071.155402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1097 4.5185 0.0431 10.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4683 -138.5590 -128.6181 16.3352 -2.1812 -6.7155

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