GENERAL INFO

Title: 000028358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23131
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: -734.507187059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9309 0.3670 0.4979 3.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2967 -96.2439 -100.3457 0.3445 2.3620 -1.2126

JOB |

Energies

Energy Value Units
SCF Done: -734.507309448 Eh
Zero-point correction 0.350031 Eh
Thermal correction to Energy 0.368642 Eh
Thermal correction to Enthalpy 0.369586 Eh
Thermal correction to Gibbs Free Energy 0.302802 Eh
Sum of electronic and zero-point Energies -734.157279 Eh
Sum of electronic and thermal Energies -734.138668 Eh
Sum of electronic and thermal Enthalpies -734.137723 Eh
Sum of electronic and thermal Free Energies -734.204508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9331 0.3739 -0.4765 3.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7628 -96.8577 -100.2362 2.9701 -2.6250 -0.8912

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