GENERAL INFO

Title: 000270796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O2
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: -923.348647513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9354 1.4495 0.8337 2.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7545 -136.2877 -127.9307 -6.1065 -0.3564 3.7816

JOB |

Energies

Energy Value Units
SCF Done: -923.348632824 Eh
Zero-point correction 0.342353 Eh
Thermal correction to Energy 0.362965 Eh
Thermal correction to Enthalpy 0.363910 Eh
Thermal correction to Gibbs Free Energy 0.293041 Eh
Sum of electronic and zero-point Energies -923.006279 Eh
Sum of electronic and thermal Energies -922.985667 Eh
Sum of electronic and thermal Enthalpies -922.984723 Eh
Sum of electronic and thermal Free Energies -923.055592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 -1.3760 -0.8873 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6570 -136.6245 -127.6309 5.3089 0.8784 3.7504

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