GENERAL INFO

Title: 000233253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O2
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: -885.305897329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9465 -0.0853 -0.5629 3.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7757 -114.6520 -125.3971 -23.1026 -0.8306 2.1784

JOB |

Energies

Energy Value Units
SCF Done: -885.305906076 Eh
Zero-point correction 0.338883 Eh
Thermal correction to Energy 0.357091 Eh
Thermal correction to Enthalpy 0.358035 Eh
Thermal correction to Gibbs Free Energy 0.293361 Eh
Sum of electronic and zero-point Energies -884.967023 Eh
Sum of electronic and thermal Energies -884.948815 Eh
Sum of electronic and thermal Enthalpies -884.947871 Eh
Sum of electronic and thermal Free Energies -885.012545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9491 -0.0461 -0.5540 3.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1000 -115.2297 -125.3505 -23.1398 -1.1410 2.1695

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