GENERAL INFO

Title: 000095294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -424.803312516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3794 1.4830 -0.9545 1.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9095 -59.8720 -61.0761 5.4518 -5.1062 1.9929

JOB |

Energies

Energy Value Units
SCF Done: -424.803331681 Eh
Zero-point correction 0.185285 Eh
Thermal correction to Energy 0.194739 Eh
Thermal correction to Enthalpy 0.195683 Eh
Thermal correction to Gibbs Free Energy 0.150023 Eh
Sum of electronic and zero-point Energies -424.618047 Eh
Sum of electronic and thermal Energies -424.608593 Eh
Sum of electronic and thermal Enthalpies -424.607649 Eh
Sum of electronic and thermal Free Energies -424.653309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2875 1.5391 -0.8959 1.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5560 -58.8551 -61.4136 6.0116 -4.6311 1.8587

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