GENERAL INFO

Title: 000076380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1150.89617550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1742 -0.2811 -1.8316 1.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2035 -142.8894 -151.6662 -11.4932 13.0299 8.7776

JOB |

Energies

Energy Value Units
SCF Done: -1150.89613866 Eh
Zero-point correction 0.382396 Eh
Thermal correction to Energy 0.407050 Eh
Thermal correction to Enthalpy 0.407994 Eh
Thermal correction to Gibbs Free Energy 0.326575 Eh
Sum of electronic and zero-point Energies -1150.513743 Eh
Sum of electronic and thermal Energies -1150.489089 Eh
Sum of electronic and thermal Enthalpies -1150.488145 Eh
Sum of electronic and thermal Free Energies -1150.569564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1230 0.2091 -1.8455 1.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9569 -149.0084 -148.6441 3.3217 -8.5406 -14.9140

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