GENERAL INFO

Title: 000007439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4412
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: -464.030045327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7762 -2.7148 0.9110 3.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0234 -70.1064 -67.0096 -8.6916 3.2291 0.6031

JOB |

Energies

Energy Value Units
SCF Done: -464.030053951 Eh
Zero-point correction 0.211748 Eh
Thermal correction to Energy 0.223441 Eh
Thermal correction to Enthalpy 0.224385 Eh
Thermal correction to Gibbs Free Energy 0.173971 Eh
Sum of electronic and zero-point Energies -463.818306 Eh
Sum of electronic and thermal Energies -463.806613 Eh
Sum of electronic and thermal Enthalpies -463.805669 Eh
Sum of electronic and thermal Free Energies -463.856083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7883 -2.8276 0.4033 3.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2691 -69.8394 -67.2448 9.3079 -0.9194 1.5632

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