GENERAL INFO

Title: 000107377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85079
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: -809.424163809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6373 -0.8606 0.3448 1.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2791 -116.3243 -111.9748 4.6169 -1.9633 1.7978

JOB |

Energies

Energy Value Units
SCF Done: -809.424133040 Eh
Zero-point correction 0.338613 Eh
Thermal correction to Energy 0.358528 Eh
Thermal correction to Enthalpy 0.359472 Eh
Thermal correction to Gibbs Free Energy 0.287071 Eh
Sum of electronic and zero-point Energies -809.085520 Eh
Sum of electronic and thermal Energies -809.065605 Eh
Sum of electronic and thermal Enthalpies -809.064661 Eh
Sum of electronic and thermal Free Energies -809.137062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6385 -0.9245 -0.0600 1.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0036 -117.0344 -111.3238 -4.8285 -0.8026 -0.1698

Report data Creative Commons License
This HTML file Creative Commons License