GENERAL INFO

Title: 000074268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -732.079559769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2174 0.0530 -1.5005 1.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6500 -90.4412 -97.7832 0.1440 -3.3885 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -732.079524265 Eh
Zero-point correction 0.303521 Eh
Thermal correction to Energy 0.320827 Eh
Thermal correction to Enthalpy 0.321771 Eh
Thermal correction to Gibbs Free Energy 0.257607 Eh
Sum of electronic and zero-point Energies -731.776003 Eh
Sum of electronic and thermal Energies -731.758697 Eh
Sum of electronic and thermal Enthalpies -731.757753 Eh
Sum of electronic and thermal Free Energies -731.821917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2618 -0.0461 1.4938 1.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8018 -90.4661 -97.5298 -0.0501 -3.5228 0.5275

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