GENERAL INFO

Title: 000258241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O3
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: -884.307425793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7702 2.0712 -0.2520 2.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6246 -127.1952 -107.9215 0.7810 -2.5338 2.2218

JOB |

Energies

Energy Value Units
SCF Done: -884.307419974 Eh
Zero-point correction 0.328018 Eh
Thermal correction to Energy 0.348102 Eh
Thermal correction to Enthalpy 0.349046 Eh
Thermal correction to Gibbs Free Energy 0.275660 Eh
Sum of electronic and zero-point Energies -883.979402 Eh
Sum of electronic and thermal Energies -883.959318 Eh
Sum of electronic and thermal Enthalpies -883.958374 Eh
Sum of electronic and thermal Free Energies -884.031760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7773 -2.0789 0.1478 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0921 -127.6138 -107.1990 -0.8257 2.6253 0.4409

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