GENERAL INFO

Title: 000071398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46371
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: -998.721417670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9830 2.0784 2.5482 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8696 -126.8608 -133.2643 24.4420 -17.8944 -4.0205

JOB |

Energies

Energy Value Units
SCF Done: -998.721397684 Eh
Zero-point correction 0.358924 Eh
Thermal correction to Energy 0.381533 Eh
Thermal correction to Enthalpy 0.382477 Eh
Thermal correction to Gibbs Free Energy 0.304986 Eh
Sum of electronic and zero-point Energies -998.362474 Eh
Sum of electronic and thermal Energies -998.339865 Eh
Sum of electronic and thermal Enthalpies -998.338921 Eh
Sum of electronic and thermal Free Energies -998.416412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9618 2.3587 2.3097 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4083 -128.6118 -132.0821 22.4393 -20.5941 -4.4930

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