GENERAL INFO

Title: 000017231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -809.426451999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1858 -2.0948 0.4390 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5528 -107.1255 -110.1979 9.9102 -2.4590 -1.6003

JOB |

Energies

Energy Value Units
SCF Done: -809.426474630 Eh
Zero-point correction 0.339147 Eh
Thermal correction to Energy 0.358973 Eh
Thermal correction to Enthalpy 0.359917 Eh
Thermal correction to Gibbs Free Energy 0.287613 Eh
Sum of electronic and zero-point Energies -809.087327 Eh
Sum of electronic and thermal Energies -809.067502 Eh
Sum of electronic and thermal Enthalpies -809.066558 Eh
Sum of electronic and thermal Free Energies -809.138861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1873 2.1341 0.1223 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5111 -106.6184 -110.8075 -10.8261 -0.2618 0.0348

Report data Creative Commons License
This HTML file Creative Commons License