GENERAL INFO

Title: 000020858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 2
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: -426.213227274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0062 -0.2550 2.1573 2.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9536 -54.9027 -57.9400 -2.1591 -0.4909 -1.2361

JOB |

Energies

Energy Value Units
SCF Done: -426.213185633 Eh
Zero-point correction 0.220721 Eh
Thermal correction to Energy 0.233055 Eh
Thermal correction to Enthalpy 0.233999 Eh
Thermal correction to Gibbs Free Energy 0.181345 Eh
Sum of electronic and zero-point Energies -425.992465 Eh
Sum of electronic and thermal Energies -425.980131 Eh
Sum of electronic and thermal Enthalpies -425.979187 Eh
Sum of electronic and thermal Free Energies -426.031840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0390 -0.1386 2.1525 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7102 -54.1211 -57.8357 -2.1411 -0.7308 -1.1372

Report data Creative Commons License
This HTML file Creative Commons License