GENERAL INFO

Title: 000163695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100887
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: -809.365231569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8614 3.4296 -0.4155 5.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0262 -106.1968 -118.8508 -9.8913 -0.6586 -1.3566

JOB |

Energies

Energy Value Units
SCF Done: -809.365169993 Eh
Zero-point correction 0.337487 Eh
Thermal correction to Energy 0.356466 Eh
Thermal correction to Enthalpy 0.357410 Eh
Thermal correction to Gibbs Free Energy 0.290962 Eh
Sum of electronic and zero-point Energies -809.027683 Eh
Sum of electronic and thermal Energies -809.008704 Eh
Sum of electronic and thermal Enthalpies -809.007760 Eh
Sum of electronic and thermal Free Energies -809.074208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9623 3.3051 -0.1465 5.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0782 -105.0896 -118.9567 -9.5724 -1.6578 -0.1425

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