GENERAL INFO

Title: 000226173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O2
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: -924.573925041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 0.7090 1.0879 1.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4389 -127.8250 -128.2595 -1.1390 4.4619 1.6405

JOB |

Energies

Energy Value Units
SCF Done: -924.573899056 Eh
Zero-point correction 0.367557 Eh
Thermal correction to Energy 0.387104 Eh
Thermal correction to Enthalpy 0.388048 Eh
Thermal correction to Gibbs Free Energy 0.317698 Eh
Sum of electronic and zero-point Energies -924.206342 Eh
Sum of electronic and thermal Energies -924.186795 Eh
Sum of electronic and thermal Enthalpies -924.185851 Eh
Sum of electronic and thermal Free Energies -924.256201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -0.6836 1.1040 1.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4810 -127.9010 -128.2326 -1.4387 -4.2572 -1.5818

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