GENERAL INFO

Title: 000021496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 1
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: -732.839800802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 2.7132 -0.3622 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5649 -116.1920 -96.7904 0.2390 2.9697 2.4078

JOB |

Energies

Energy Value Units
SCF Done: -732.839763050 Eh
Zero-point correction 0.298363 Eh
Thermal correction to Energy 0.315261 Eh
Thermal correction to Enthalpy 0.316205 Eh
Thermal correction to Gibbs Free Energy 0.247948 Eh
Sum of electronic and zero-point Energies -732.541400 Eh
Sum of electronic and thermal Energies -732.524502 Eh
Sum of electronic and thermal Enthalpies -732.523558 Eh
Sum of electronic and thermal Free Energies -732.591815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -2.7227 0.2818 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5212 -116.1125 -96.7958 -0.4556 -2.9958 2.2336

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