GENERAL INFO

Title: 000283764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2
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: -886.494305765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3788 -1.5213 0.4583 1.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5767 -119.4445 -123.5711 -4.1826 -2.7561 3.0893

JOB |

Energies

Energy Value Units
SCF Done: -886.494290853 Eh
Zero-point correction 0.356930 Eh
Thermal correction to Energy 0.378288 Eh
Thermal correction to Enthalpy 0.379233 Eh
Thermal correction to Gibbs Free Energy 0.304369 Eh
Sum of electronic and zero-point Energies -886.137361 Eh
Sum of electronic and thermal Energies -886.116002 Eh
Sum of electronic and thermal Enthalpies -886.115058 Eh
Sum of electronic and thermal Free Energies -886.189922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3329 -1.5661 0.3213 1.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3468 -120.2900 -122.9930 -3.8175 -3.2300 3.4222

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