GENERAL INFO

Title: 000183198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 1
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: -847.021733152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0861 1.4681 -2.7806 3.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1324 -106.5718 -136.5759 -4.2092 4.3203 0.0395

JOB |

Energies

Energy Value Units
SCF Done: -847.021689000 Eh
Zero-point correction 0.319656 Eh
Thermal correction to Energy 0.336243 Eh
Thermal correction to Enthalpy 0.337187 Eh
Thermal correction to Gibbs Free Energy 0.275271 Eh
Sum of electronic and zero-point Energies -846.702033 Eh
Sum of electronic and thermal Energies -846.685446 Eh
Sum of electronic and thermal Enthalpies -846.684502 Eh
Sum of electronic and thermal Free Energies -846.746418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2243 -1.4411 -2.7369 3.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6171 -107.6544 -136.4373 -3.7683 -4.0175 -1.6880

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