GENERAL INFO

Title: 000094486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 3
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: -961.634188185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8603 -0.3088 -0.0048 1.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2723 -131.5312 -126.3732 15.2450 -0.0522 0.3288

JOB |

Energies

Energy Value Units
SCF Done: -961.634186909 Eh
Zero-point correction 0.361355 Eh
Thermal correction to Energy 0.382708 Eh
Thermal correction to Enthalpy 0.383652 Eh
Thermal correction to Gibbs Free Energy 0.307299 Eh
Sum of electronic and zero-point Energies -961.272832 Eh
Sum of electronic and thermal Energies -961.251479 Eh
Sum of electronic and thermal Enthalpies -961.250535 Eh
Sum of electronic and thermal Free Energies -961.326887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8595 0.3130 0.0072 1.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8161 -131.5227 -126.3638 15.2369 -0.0470 0.1197

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