GENERAL INFO

Title: 000070289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47216
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: -464.044393761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5440 0.6633 1.1240 1.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1463 -63.0750 -66.9422 2.1952 2.1053 1.0903

JOB |

Energies

Energy Value Units
SCF Done: -464.044395260 Eh
Zero-point correction 0.212697 Eh
Thermal correction to Energy 0.224012 Eh
Thermal correction to Enthalpy 0.224956 Eh
Thermal correction to Gibbs Free Energy 0.176196 Eh
Sum of electronic and zero-point Energies -463.831698 Eh
Sum of electronic and thermal Energies -463.820383 Eh
Sum of electronic and thermal Enthalpies -463.819439 Eh
Sum of electronic and thermal Free Energies -463.868199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5346 -0.7154 -1.0964 1.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0413 -62.8296 -67.2369 -2.1933 -1.7544 0.7971

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