GENERAL INFO

Title: 000068237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40563
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: -424.817139827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5444 0.7811 -0.0104 0.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4995 -52.4263 -63.8531 -5.3733 0.1072 -0.1108

JOB |

Energies

Energy Value Units
SCF Done: -424.817139272 Eh
Zero-point correction 0.183898 Eh
Thermal correction to Energy 0.194617 Eh
Thermal correction to Enthalpy 0.195562 Eh
Thermal correction to Gibbs Free Energy 0.148071 Eh
Sum of electronic and zero-point Energies -424.633241 Eh
Sum of electronic and thermal Energies -424.622522 Eh
Sum of electronic and thermal Enthalpies -424.621578 Eh
Sum of electronic and thermal Free Energies -424.669068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 -0.7765 0.0163 0.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6039 -52.2405 -63.8548 5.3161 0.0132 0.0031

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