GENERAL INFO

Title: 000144663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -427.132056254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3529 2.2703 0.4561 2.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9673 -64.1074 -59.6464 7.7574 1.1200 0.8065

JOB |

Energies

Energy Value Units
SCF Done: -427.132061107 Eh
Zero-point correction 0.225475 Eh
Thermal correction to Energy 0.239201 Eh
Thermal correction to Enthalpy 0.240145 Eh
Thermal correction to Gibbs Free Energy 0.183722 Eh
Sum of electronic and zero-point Energies -426.906586 Eh
Sum of electronic and thermal Energies -426.892860 Eh
Sum of electronic and thermal Enthalpies -426.891916 Eh
Sum of electronic and thermal Free Energies -426.948339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4283 2.2640 -0.4220 2.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5870 -63.5087 -59.6840 -8.1143 1.0174 -0.8681

Report data Creative Commons License
This HTML file Creative Commons License