GENERAL INFO

Title: 000102516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81979
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: -428.393916299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 2.7308 1.2739 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4374 -67.8730 -63.8047 8.6575 3.9823 -2.2675

JOB |

Energies

Energy Value Units
SCF Done: -428.393910402 Eh
Zero-point correction 0.249008 Eh
Thermal correction to Energy 0.261841 Eh
Thermal correction to Enthalpy 0.262785 Eh
Thermal correction to Gibbs Free Energy 0.206811 Eh
Sum of electronic and zero-point Energies -428.144903 Eh
Sum of electronic and thermal Energies -428.132070 Eh
Sum of electronic and thermal Enthalpies -428.131125 Eh
Sum of electronic and thermal Free Energies -428.187099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -2.7674 1.1871 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1205 -68.5009 -63.5653 8.8638 -3.7542 2.1195

Report data Creative Commons License
This HTML file Creative Commons License