GENERAL INFO

Title: 000178273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104734
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: -732.055338935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4388 1.5793 -0.0566 1.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9985 -85.2406 -97.1666 8.0545 3.2237 -2.8589

JOB |

Energies

Energy Value Units
SCF Done: -732.055289333 Eh
Zero-point correction 0.302319 Eh
Thermal correction to Energy 0.321398 Eh
Thermal correction to Enthalpy 0.322342 Eh
Thermal correction to Gibbs Free Energy 0.255837 Eh
Sum of electronic and zero-point Energies -731.752970 Eh
Sum of electronic and thermal Energies -731.733891 Eh
Sum of electronic and thermal Enthalpies -731.732947 Eh
Sum of electronic and thermal Free Energies -731.799452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1463 1.6343 0.0029 1.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9015 -87.8471 -97.3958 -8.6244 2.9007 2.9359

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