GENERAL INFO

Title: 000096397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -540.147225914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7176 2.1831 1.4916 3.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9118 -70.9249 -81.5766 4.5276 2.2724 -1.3168

JOB |

Energies

Energy Value Units
SCF Done: -540.147212612 Eh
Zero-point correction 0.223614 Eh
Thermal correction to Energy 0.235755 Eh
Thermal correction to Enthalpy 0.236699 Eh
Thermal correction to Gibbs Free Energy 0.184748 Eh
Sum of electronic and zero-point Energies -539.923598 Eh
Sum of electronic and thermal Energies -539.911458 Eh
Sum of electronic and thermal Enthalpies -539.910514 Eh
Sum of electronic and thermal Free Energies -539.962465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7300 -2.4119 1.0640 3.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7990 -71.9160 -80.2289 4.9430 -2.3587 1.4171

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