GENERAL INFO

Title: 000263126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O2
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: -961.388823606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3922 1.2424 -0.0563 1.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7052 -127.5753 -131.7397 1.2381 -0.5977 -0.6180

JOB |

Energies

Energy Value Units
SCF Done: -961.388772875 Eh
Zero-point correction 0.349034 Eh
Thermal correction to Energy 0.369222 Eh
Thermal correction to Enthalpy 0.370166 Eh
Thermal correction to Gibbs Free Energy 0.299255 Eh
Sum of electronic and zero-point Energies -961.039738 Eh
Sum of electronic and thermal Energies -961.019551 Eh
Sum of electronic and thermal Enthalpies -961.018607 Eh
Sum of electronic and thermal Free Energies -961.089518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3542 1.2506 -0.1030 1.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7673 -127.4451 -131.6856 1.4703 -0.6051 -0.8198

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