GENERAL INFO

Title: 000144076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77480
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: -424.761578698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4501 1.3151 -0.2496 1.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2678 -56.8825 -59.3905 -3.5053 1.2517 -3.2051

JOB |

Energies

Energy Value Units
SCF Done: -424.761530671 Eh
Zero-point correction 0.187716 Eh
Thermal correction to Energy 0.196341 Eh
Thermal correction to Enthalpy 0.197285 Eh
Thermal correction to Gibbs Free Energy 0.154631 Eh
Sum of electronic and zero-point Energies -424.573815 Eh
Sum of electronic and thermal Energies -424.565190 Eh
Sum of electronic and thermal Enthalpies -424.564245 Eh
Sum of electronic and thermal Free Energies -424.606899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3709 1.3111 -0.3732 1.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5041 -57.0083 -59.9244 -3.9789 1.3747 -2.3330

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