GENERAL INFO

Title: 000075363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -734.510358312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1672 1.5601 -0.7301 1.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1033 -108.9348 -96.8143 31.3104 -2.2134 -0.3856

JOB |

Energies

Energy Value Units
SCF Done: -734.510381353 Eh
Zero-point correction 0.347341 Eh
Thermal correction to Energy 0.367890 Eh
Thermal correction to Enthalpy 0.368834 Eh
Thermal correction to Gibbs Free Energy 0.292812 Eh
Sum of electronic and zero-point Energies -734.163041 Eh
Sum of electronic and thermal Energies -734.142491 Eh
Sum of electronic and thermal Enthalpies -734.141547 Eh
Sum of electronic and thermal Free Energies -734.217570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 1.5440 0.7623 1.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7294 -109.3503 -96.7608 -31.2152 -2.8225 0.2995

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