GENERAL INFO

Title: 000091120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59296
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: -732.106367230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6572 -0.5067 2.9028 6.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0425 -90.9237 -100.4386 -7.8519 8.4917 3.1097

JOB |

Energies

Energy Value Units
SCF Done: -732.106330022 Eh
Zero-point correction 0.303897 Eh
Thermal correction to Energy 0.322054 Eh
Thermal correction to Enthalpy 0.322999 Eh
Thermal correction to Gibbs Free Energy 0.256638 Eh
Sum of electronic and zero-point Energies -731.802433 Eh
Sum of electronic and thermal Energies -731.784276 Eh
Sum of electronic and thermal Enthalpies -731.783331 Eh
Sum of electronic and thermal Free Energies -731.849692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4161 1.7409 2.8856 6.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2163 -95.3366 -100.3822 -10.9005 -7.8821 -5.2004

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