GENERAL INFO

Title: 000188600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117675
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: -996.302155968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5738 -3.0348 -1.4844 3.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4673 -110.7260 -129.4138 4.9550 8.2529 -5.8052

JOB |

Energies

Energy Value Units
SCF Done: -996.302104369 Eh
Zero-point correction 0.314296 Eh
Thermal correction to Energy 0.335673 Eh
Thermal correction to Enthalpy 0.336617 Eh
Thermal correction to Gibbs Free Energy 0.260219 Eh
Sum of electronic and zero-point Energies -995.987808 Eh
Sum of electronic and thermal Energies -995.966432 Eh
Sum of electronic and thermal Enthalpies -995.965487 Eh
Sum of electronic and thermal Free Energies -996.041886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8409 2.7929 -1.7992 3.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3320 -109.7837 -130.7765 0.3467 -9.1132 3.0102

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