GENERAL INFO

Title: 000192628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114540
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: -885.283643454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1144 -0.2687 0.9518 2.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3615 -110.9014 -127.1664 -15.0347 -7.6312 5.6789

JOB |

Energies

Energy Value Units
SCF Done: -885.283680000 Eh
Zero-point correction 0.335750 Eh
Thermal correction to Energy 0.355550 Eh
Thermal correction to Enthalpy 0.356494 Eh
Thermal correction to Gibbs Free Energy 0.287977 Eh
Sum of electronic and zero-point Energies -884.947930 Eh
Sum of electronic and thermal Energies -884.928130 Eh
Sum of electronic and thermal Enthalpies -884.927186 Eh
Sum of electronic and thermal Free Energies -884.995703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1392 0.0085 0.9355 2.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9468 -108.7003 -129.1920 -16.3549 -3.1527 0.6661

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