GENERAL INFO

Title: 000119326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90251
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: -998.681598429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0137 -6.2081 6.1794 10.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0340 -127.6470 -131.5190 18.0488 -22.2129 3.4664

JOB |

Energies

Energy Value Units
SCF Done: -998.681635036 Eh
Zero-point correction 0.361426 Eh
Thermal correction to Energy 0.382476 Eh
Thermal correction to Enthalpy 0.383420 Eh
Thermal correction to Gibbs Free Energy 0.311617 Eh
Sum of electronic and zero-point Energies -998.320209 Eh
Sum of electronic and thermal Energies -998.299159 Eh
Sum of electronic and thermal Enthalpies -998.298215 Eh
Sum of electronic and thermal Free Energies -998.370018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2140 6.2815 5.9010 10.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5311 -127.9260 -130.0065 18.7613 21.1283 -2.9027

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