GENERAL INFO

Title: 000109476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -735.683778270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0730 -2.4826 -2.1540 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5550 -107.2732 -96.2788 -2.2359 0.0034 -2.1710

JOB |

Energies

Energy Value Units
SCF Done: -735.683768706 Eh
Zero-point correction 0.370661 Eh
Thermal correction to Energy 0.390389 Eh
Thermal correction to Enthalpy 0.391333 Eh
Thermal correction to Gibbs Free Energy 0.321951 Eh
Sum of electronic and zero-point Energies -735.313108 Eh
Sum of electronic and thermal Energies -735.293380 Eh
Sum of electronic and thermal Enthalpies -735.292436 Eh
Sum of electronic and thermal Free Energies -735.361818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0623 2.4530 2.1977 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3914 -107.3096 -96.4396 2.1740 -0.0397 -2.4270

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