GENERAL INFO

Title: 000094137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61958
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: -464.030007097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0320 -1.3891 1.3221 1.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2983 -66.2963 -66.6595 3.5521 -5.4818 0.8948

JOB |

Energies

Energy Value Units
SCF Done: -464.030018729 Eh
Zero-point correction 0.216780 Eh
Thermal correction to Energy 0.225708 Eh
Thermal correction to Enthalpy 0.226652 Eh
Thermal correction to Gibbs Free Energy 0.183307 Eh
Sum of electronic and zero-point Energies -463.813239 Eh
Sum of electronic and thermal Energies -463.804311 Eh
Sum of electronic and thermal Enthalpies -463.803367 Eh
Sum of electronic and thermal Free Energies -463.846711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 1.4142 -1.2947 1.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3317 -66.2378 -66.7348 -3.6143 5.2982 0.8509

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