GENERAL INFO

Title: 000070303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47205
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: -464.040522603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 0.0130 -1.2980 1.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7681 -61.4043 -68.5386 0.0375 -4.3970 0.0571

JOB |

Energies

Energy Value Units
SCF Done: -464.040523401 Eh
Zero-point correction 0.213228 Eh
Thermal correction to Energy 0.223872 Eh
Thermal correction to Enthalpy 0.224816 Eh
Thermal correction to Gibbs Free Energy 0.175824 Eh
Sum of electronic and zero-point Energies -463.827295 Eh
Sum of electronic and thermal Energies -463.816652 Eh
Sum of electronic and thermal Enthalpies -463.815707 Eh
Sum of electronic and thermal Free Energies -463.864700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5380 0.0064 1.2960 1.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9856 -61.4039 -68.5990 -0.0135 -4.0533 -0.0218

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