GENERAL INFO

Title: 000110268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 2
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: -885.275141424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3169 -1.3495 0.7369 1.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8157 -121.4595 -121.4450 -0.1376 0.8382 3.5473

JOB |

Energies

Energy Value Units
SCF Done: -885.275148930 Eh
Zero-point correction 0.333545 Eh
Thermal correction to Energy 0.352976 Eh
Thermal correction to Enthalpy 0.353920 Eh
Thermal correction to Gibbs Free Energy 0.284378 Eh
Sum of electronic and zero-point Energies -884.941604 Eh
Sum of electronic and thermal Energies -884.922173 Eh
Sum of electronic and thermal Enthalpies -884.921229 Eh
Sum of electronic and thermal Free Energies -884.990771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2569 -1.3326 -0.7895 1.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8422 -121.2079 -121.6863 -0.4712 0.4419 -3.5332

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