GENERAL INFO

Title: 000090969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.224348118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3975 -1.1556 -0.8725 3.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0545 -65.8938 -67.6295 -2.7546 -3.6379 0.2682

JOB |

Energies

Energy Value Units
SCF Done: -465.224381748 Eh
Zero-point correction 0.233060 Eh
Thermal correction to Energy 0.245527 Eh
Thermal correction to Enthalpy 0.246471 Eh
Thermal correction to Gibbs Free Energy 0.194870 Eh
Sum of electronic and zero-point Energies -464.991322 Eh
Sum of electronic and thermal Energies -464.978855 Eh
Sum of electronic and thermal Enthalpies -464.977911 Eh
Sum of electronic and thermal Free Energies -465.029512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3580 -1.2180 -0.9376 3.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9293 -66.1252 -67.8406 -3.3130 -4.0492 0.0443

Report data Creative Commons License
This HTML file Creative Commons License