GENERAL INFO

Title: 000037839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 2
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: -733.003440626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3031 -0.4061 4.1250 6.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5540 -95.1470 -107.7337 3.0426 10.3382 4.3979

JOB |

Energies

Energy Value Units
SCF Done: -733.003406601 Eh
Zero-point correction 0.310734 Eh
Thermal correction to Energy 0.326871 Eh
Thermal correction to Enthalpy 0.327815 Eh
Thermal correction to Gibbs Free Energy 0.268687 Eh
Sum of electronic and zero-point Energies -732.692673 Eh
Sum of electronic and thermal Energies -732.676536 Eh
Sum of electronic and thermal Enthalpies -732.675592 Eh
Sum of electronic and thermal Free Energies -732.734719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5172 1.2086 -3.6607 6.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0607 -94.8182 -107.2255 -8.0679 8.1276 0.1202

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