GENERAL INFO

Title: 000228010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O
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: -425.973895707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9536 0.6434 1.1818 3.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4373 -57.9275 -61.4942 1.0473 3.8608 -0.9941

JOB |

Energies

Energy Value Units
SCF Done: -425.973890551 Eh
Zero-point correction 0.206543 Eh
Thermal correction to Energy 0.217252 Eh
Thermal correction to Enthalpy 0.218196 Eh
Thermal correction to Gibbs Free Energy 0.170381 Eh
Sum of electronic and zero-point Energies -425.767348 Eh
Sum of electronic and thermal Energies -425.756638 Eh
Sum of electronic and thermal Enthalpies -425.755694 Eh
Sum of electronic and thermal Free Energies -425.803510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0215 -0.3282 1.1388 3.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4608 -57.8872 -61.3033 -0.4713 -3.6677 0.6030

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