GENERAL INFO

Title: 000144413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.391690472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6651 1.1082 0.6768 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3375 -62.8874 -62.9585 1.9011 3.1418 -1.8346

JOB |

Energies

Energy Value Units
SCF Done: -428.391652877 Eh
Zero-point correction 0.253663 Eh
Thermal correction to Energy 0.265062 Eh
Thermal correction to Enthalpy 0.266006 Eh
Thermal correction to Gibbs Free Energy 0.217275 Eh
Sum of electronic and zero-point Energies -428.137990 Eh
Sum of electronic and thermal Energies -428.126591 Eh
Sum of electronic and thermal Enthalpies -428.125647 Eh
Sum of electronic and thermal Free Energies -428.174377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4377 -1.3848 -0.6894 2.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2612 -63.8284 -63.0121 -3.2073 -2.7722 -2.3985

Report data Creative Commons License
This HTML file Creative Commons License