GENERAL INFO

Title: 000274366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O2
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: -999.456581610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2577 1.3309 -0.7013 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0056 -135.2936 -138.4914 -10.0385 4.7384 -0.9317

JOB |

Energies

Energy Value Units
SCF Done: -999.456578758 Eh
Zero-point correction 0.354098 Eh
Thermal correction to Energy 0.375116 Eh
Thermal correction to Enthalpy 0.376060 Eh
Thermal correction to Gibbs Free Energy 0.301018 Eh
Sum of electronic and zero-point Energies -999.102481 Eh
Sum of electronic and thermal Energies -999.081463 Eh
Sum of electronic and thermal Enthalpies -999.080519 Eh
Sum of electronic and thermal Free Energies -999.155561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3451 1.3700 0.5780 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7716 -136.1742 -138.8131 9.5297 3.4457 0.2129

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