GENERAL INFO

Title: 000273923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O3
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: -998.519278261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5065 1.3525 -1.3789 2.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9776 -129.9069 -141.4477 4.3331 1.6073 4.2786

JOB |

Energies

Energy Value Units
SCF Done: -998.519159898 Eh
Zero-point correction 0.349612 Eh
Thermal correction to Energy 0.369631 Eh
Thermal correction to Enthalpy 0.370575 Eh
Thermal correction to Gibbs Free Energy 0.298484 Eh
Sum of electronic and zero-point Energies -998.169548 Eh
Sum of electronic and thermal Energies -998.149529 Eh
Sum of electronic and thermal Enthalpies -998.148585 Eh
Sum of electronic and thermal Free Energies -998.220676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4116 1.2803 -1.5385 2.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3047 -128.4733 -141.9014 5.2028 0.7904 2.7251

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