GENERAL INFO

Title: 000287676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184690
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: -886.492533181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7344 -1.4303 4.2035 4.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9677 -114.2359 -130.6723 7.2327 -14.4084 3.6390

JOB |

Energies

Energy Value Units
SCF Done: -886.492552744 Eh
Zero-point correction 0.361196 Eh
Thermal correction to Energy 0.379662 Eh
Thermal correction to Enthalpy 0.380606 Eh
Thermal correction to Gibbs Free Energy 0.316378 Eh
Sum of electronic and zero-point Energies -886.131357 Eh
Sum of electronic and thermal Energies -886.112891 Eh
Sum of electronic and thermal Enthalpies -886.111947 Eh
Sum of electronic and thermal Free Energies -886.176175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7110 -1.5422 -4.1733 4.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2958 -114.6499 -130.8117 -7.5451 -13.7528 -4.2361

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