GENERAL INFO

Title: 000210215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -998.740057494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4539 -2.3863 -1.7661 3.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2332 -136.1601 -129.7742 4.9418 -9.5778 1.1337

JOB |

Energies

Energy Value Units
SCF Done: -998.740064254 Eh
Zero-point correction 0.359332 Eh
Thermal correction to Energy 0.382010 Eh
Thermal correction to Enthalpy 0.382954 Eh
Thermal correction to Gibbs Free Energy 0.304477 Eh
Sum of electronic and zero-point Energies -998.380732 Eh
Sum of electronic and thermal Energies -998.358054 Eh
Sum of electronic and thermal Enthalpies -998.357110 Eh
Sum of electronic and thermal Free Energies -998.435587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3329 2.9473 0.4728 3.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5229 -133.7663 -131.6813 0.6594 10.8574 3.9718

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