GENERAL INFO

Title: 000006767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3377
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: -1150.93164860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.3118 -0.0001 0.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2605 -131.5201 -153.9737 -0.0003 18.1613 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1150.93163306 Eh
Zero-point correction 0.378297 Eh
Thermal correction to Energy 0.404944 Eh
Thermal correction to Enthalpy 0.405888 Eh
Thermal correction to Gibbs Free Energy 0.317268 Eh
Sum of electronic and zero-point Energies -1150.553336 Eh
Sum of electronic and thermal Energies -1150.526689 Eh
Sum of electronic and thermal Enthalpies -1150.525745 Eh
Sum of electronic and thermal Free Energies -1150.614365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.3118 0.0001 0.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5706 -131.4750 -152.6636 0.0001 18.6028 0.0005

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