GENERAL INFO

Title: 000291240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.843699702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 0.1543 -2.2443 2.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3133 -93.2357 -113.0997 -0.0443 0.0042 5.0524

JOB |

Energies

Energy Value Units
SCF Done: -732.843699932 Eh
Zero-point correction 0.298030 Eh
Thermal correction to Energy 0.313602 Eh
Thermal correction to Enthalpy 0.314546 Eh
Thermal correction to Gibbs Free Energy 0.256438 Eh
Sum of electronic and zero-point Energies -732.545670 Eh
Sum of electronic and thermal Energies -732.530098 Eh
Sum of electronic and thermal Enthalpies -732.529154 Eh
Sum of electronic and thermal Free Energies -732.587262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 0.1301 2.2458 2.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3134 -93.1240 -113.2399 0.0443 0.0041 -4.7931

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