GENERAL INFO

Title: 000179386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -464.056515444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2550 -0.7555 -0.5923 1.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6577 -65.8473 -64.8523 -1.8976 -0.8726 2.7997

JOB |

Energies

Energy Value Units
SCF Done: -464.056529072 Eh
Zero-point correction 0.213593 Eh
Thermal correction to Energy 0.224963 Eh
Thermal correction to Enthalpy 0.225908 Eh
Thermal correction to Gibbs Free Energy 0.175598 Eh
Sum of electronic and zero-point Energies -463.842936 Eh
Sum of electronic and thermal Energies -463.831566 Eh
Sum of electronic and thermal Enthalpies -463.830621 Eh
Sum of electronic and thermal Free Energies -463.880931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2676 -0.7645 -0.5525 1.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2083 -65.6106 -65.0555 -1.7475 -0.6839 2.8422

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