GENERAL INFO

Title: 000157579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94973
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: -424.753718296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0289 -3.3213 0.2760 3.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3280 -69.8821 -56.0074 -4.8419 0.4387 -0.4829

JOB |

Energies

Energy Value Units
SCF Done: -424.753709324 Eh
Zero-point correction 0.184519 Eh
Thermal correction to Energy 0.193924 Eh
Thermal correction to Enthalpy 0.194869 Eh
Thermal correction to Gibbs Free Energy 0.151081 Eh
Sum of electronic and zero-point Energies -424.569191 Eh
Sum of electronic and thermal Energies -424.559785 Eh
Sum of electronic and thermal Enthalpies -424.558841 Eh
Sum of electronic and thermal Free Energies -424.602628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1799 -3.2750 -0.2248 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9822 -69.7202 -56.0614 5.7129 0.3871 0.6345

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