GENERAL INFO

Title: 000251222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O3
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: -735.696067852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2674 0.3451 1.0450 1.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8773 -106.6291 -108.7300 -1.2648 -2.3778 7.4429

JOB |

Energies

Energy Value Units
SCF Done: -735.695983602 Eh
Zero-point correction 0.371007 Eh
Thermal correction to Energy 0.391481 Eh
Thermal correction to Enthalpy 0.392425 Eh
Thermal correction to Gibbs Free Energy 0.319470 Eh
Sum of electronic and zero-point Energies -735.324976 Eh
Sum of electronic and thermal Energies -735.304502 Eh
Sum of electronic and thermal Enthalpies -735.303558 Eh
Sum of electronic and thermal Free Energies -735.376513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2708 0.2810 -1.0605 1.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8925 -108.0028 -106.9696 1.7685 -2.2571 -7.6153

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