GENERAL INFO

Title: 000231778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O
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: -924.315210770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4243 1.7707 -1.8572 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4361 -129.7584 -134.2275 -2.3584 6.7738 1.6217

JOB |

Energies

Energy Value Units
SCF Done: -924.315152658 Eh
Zero-point correction 0.350078 Eh
Thermal correction to Energy 0.370203 Eh
Thermal correction to Enthalpy 0.371147 Eh
Thermal correction to Gibbs Free Energy 0.296705 Eh
Sum of electronic and zero-point Energies -923.965074 Eh
Sum of electronic and thermal Energies -923.944950 Eh
Sum of electronic and thermal Enthalpies -923.944005 Eh
Sum of electronic and thermal Free Energies -924.018448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4856 -1.2170 -2.2186 2.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5684 -129.3378 -134.3161 0.1229 -7.5110 -1.1098

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