GENERAL INFO

Title: 000095592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60831
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: -540.172677254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8493 -1.8840 -2.3127 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5070 -82.3022 -76.4574 0.6518 1.8872 -6.6627

JOB |

Energies

Energy Value Units
SCF Done: -540.172723852 Eh
Zero-point correction 0.227334 Eh
Thermal correction to Energy 0.238611 Eh
Thermal correction to Enthalpy 0.239555 Eh
Thermal correction to Gibbs Free Energy 0.189441 Eh
Sum of electronic and zero-point Energies -539.945389 Eh
Sum of electronic and thermal Energies -539.934113 Eh
Sum of electronic and thermal Enthalpies -539.933168 Eh
Sum of electronic and thermal Free Energies -539.983282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8202 -2.9988 0.1035 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0308 -84.7399 -73.8270 1.6875 0.8098 4.9670

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