GENERAL INFO

Title: 000155477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96027
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: -424.759432164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4480 -2.6513 0.3613 4.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6994 -60.9717 -58.9486 6.6285 -1.8907 -0.6964

JOB |

Energies

Energy Value Units
SCF Done: -424.759488751 Eh
Zero-point correction 0.185515 Eh
Thermal correction to Energy 0.194667 Eh
Thermal correction to Enthalpy 0.195611 Eh
Thermal correction to Gibbs Free Energy 0.152235 Eh
Sum of electronic and zero-point Energies -424.573974 Eh
Sum of electronic and thermal Energies -424.564822 Eh
Sum of electronic and thermal Enthalpies -424.563878 Eh
Sum of electronic and thermal Free Energies -424.607254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3588 2.6779 0.7726 4.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0291 -61.5101 -58.6196 6.4963 3.0366 0.3168

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