GENERAL INFO

Title: 000146595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 5
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: -1071.43573342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9548 -1.9717 -1.5705 2.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5033 -131.7906 -123.9377 1.7594 -7.5461 5.0523

JOB |

Energies

Energy Value Units
SCF Done: -1071.43574096 Eh
Zero-point correction 0.321410 Eh
Thermal correction to Energy 0.341253 Eh
Thermal correction to Enthalpy 0.342197 Eh
Thermal correction to Gibbs Free Energy 0.272520 Eh
Sum of electronic and zero-point Energies -1071.114331 Eh
Sum of electronic and thermal Energies -1071.094488 Eh
Sum of electronic and thermal Enthalpies -1071.093544 Eh
Sum of electronic and thermal Free Energies -1071.163221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9983 -2.0450 -1.4444 2.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9873 -131.2043 -125.0929 1.2502 -7.7043 5.4347

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