GENERAL INFO

Title: 000023847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1
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: -349.894016524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 -2.5018 1.4573 2.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6105 -54.2706 -51.1929 1.3830 -0.3909 2.5221

JOB |

Energies

Energy Value Units
SCF Done: -349.893996318 Eh
Zero-point correction 0.193921 Eh
Thermal correction to Energy 0.204669 Eh
Thermal correction to Enthalpy 0.205613 Eh
Thermal correction to Gibbs Free Energy 0.155690 Eh
Sum of electronic and zero-point Energies -349.700075 Eh
Sum of electronic and thermal Energies -349.689328 Eh
Sum of electronic and thermal Enthalpies -349.688383 Eh
Sum of electronic and thermal Free Energies -349.738306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 2.3253 1.7244 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6347 -53.8040 -51.8227 1.4039 0.5913 -2.8711

Report data Creative Commons License
This HTML file Creative Commons License