GENERAL INFO

Title: 000097762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62514
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: -998.710758692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9924 -0.1743 2.7888 2.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9521 -119.0344 -129.0161 -2.3520 -11.3457 9.9491

JOB |

Energies

Energy Value Units
SCF Done: -998.710761051 Eh
Zero-point correction 0.357719 Eh
Thermal correction to Energy 0.380036 Eh
Thermal correction to Enthalpy 0.380980 Eh
Thermal correction to Gibbs Free Energy 0.305189 Eh
Sum of electronic and zero-point Energies -998.353042 Eh
Sum of electronic and thermal Energies -998.330725 Eh
Sum of electronic and thermal Enthalpies -998.329781 Eh
Sum of electronic and thermal Free Energies -998.405572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1072 0.1563 -2.7464 2.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8921 -118.8811 -130.3180 3.0434 11.2895 9.5665

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