GENERAL INFO

Title: 000095372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61010
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: -464.056515614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2545 -0.7569 -0.5932 1.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6562 -65.8376 -64.8598 -1.8995 -0.8765 2.7957

JOB |

Energies

Energy Value Units
SCF Done: -464.056529527 Eh
Zero-point correction 0.213591 Eh
Thermal correction to Energy 0.224963 Eh
Thermal correction to Enthalpy 0.225907 Eh
Thermal correction to Gibbs Free Energy 0.175592 Eh
Sum of electronic and zero-point Energies -463.842938 Eh
Sum of electronic and thermal Energies -463.831567 Eh
Sum of electronic and thermal Enthalpies -463.830623 Eh
Sum of electronic and thermal Free Energies -463.880937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2672 -0.7667 -0.5522 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2076 -65.5933 -65.0703 -1.7499 -0.6852 2.8386

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