GENERAL INFO

Title: 000161209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -425.018363534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2595 0.2377 -2.5338 2.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9636 -61.5613 -54.2095 2.2053 -5.8216 -1.3669

JOB |

Energies

Energy Value Units
SCF Done: -425.018369827 Eh
Zero-point correction 0.198167 Eh
Thermal correction to Energy 0.209620 Eh
Thermal correction to Enthalpy 0.210564 Eh
Thermal correction to Gibbs Free Energy 0.159424 Eh
Sum of electronic and zero-point Energies -424.820203 Eh
Sum of electronic and thermal Energies -424.808750 Eh
Sum of electronic and thermal Enthalpies -424.807806 Eh
Sum of electronic and thermal Free Energies -424.858946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2539 -0.5124 -2.4957 2.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0011 -61.4147 -54.4883 2.8486 5.7434 1.7880

Report data Creative Commons License
This HTML file Creative Commons License