GENERAL INFO

Title: 000187055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111957
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: -499.943063044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5225 -0.2152 1.0974 2.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6722 -62.4597 -67.0047 -0.3257 4.4211 -2.3898

JOB |

Energies

Energy Value Units
SCF Done: -499.943080265 Eh
Zero-point correction 0.189661 Eh
Thermal correction to Energy 0.200797 Eh
Thermal correction to Enthalpy 0.201741 Eh
Thermal correction to Gibbs Free Energy 0.153176 Eh
Sum of electronic and zero-point Energies -499.753419 Eh
Sum of electronic and thermal Energies -499.742283 Eh
Sum of electronic and thermal Enthalpies -499.741339 Eh
Sum of electronic and thermal Free Energies -499.789904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4937 -0.1571 -1.1708 2.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9480 -64.6677 -65.0154 -1.0776 -4.3302 -3.2282

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