GENERAL INFO

Title: 000141324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.924266394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5183 0.6830 1.1570 1.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2583 -75.7814 -60.6034 9.2446 -1.8635 4.0733

JOB |

Energies

Energy Value Units
SCF Done: -499.924266714 Eh
Zero-point correction 0.186632 Eh
Thermal correction to Energy 0.198479 Eh
Thermal correction to Enthalpy 0.199423 Eh
Thermal correction to Gibbs Free Energy 0.147753 Eh
Sum of electronic and zero-point Energies -499.737634 Eh
Sum of electronic and thermal Energies -499.725788 Eh
Sum of electronic and thermal Enthalpies -499.724844 Eh
Sum of electronic and thermal Free Energies -499.776513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5910 0.4539 -1.2323 1.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3063 -79.4326 -59.8805 -7.2082 -0.4705 -2.5234

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