GENERAL INFO

Title: 000026252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -425.993177043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -3.3791 0.3701 3.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3067 -67.8867 -60.7712 -1.8904 -0.1418 1.0380

JOB |

Energies

Energy Value Units
SCF Done: -425.993187364 Eh
Zero-point correction 0.207517 Eh
Thermal correction to Energy 0.218337 Eh
Thermal correction to Enthalpy 0.219282 Eh
Thermal correction to Gibbs Free Energy 0.170404 Eh
Sum of electronic and zero-point Energies -425.785671 Eh
Sum of electronic and thermal Energies -425.774850 Eh
Sum of electronic and thermal Enthalpies -425.773906 Eh
Sum of electronic and thermal Free Energies -425.822784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1561 -3.3447 0.6032 3.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3149 -67.8029 -61.0330 -1.9138 0.0152 1.7590

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