GENERAL INFO

Title: 000144074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77482
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: -540.144945341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4834 -0.6485 1.3738 2.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7858 -76.1465 -75.0532 -0.0254 -2.9889 4.6288

JOB |

Energies

Energy Value Units
SCF Done: -540.144960191 Eh
Zero-point correction 0.228062 Eh
Thermal correction to Energy 0.238754 Eh
Thermal correction to Enthalpy 0.239698 Eh
Thermal correction to Gibbs Free Energy 0.191844 Eh
Sum of electronic and zero-point Energies -539.916898 Eh
Sum of electronic and thermal Energies -539.906206 Eh
Sum of electronic and thermal Enthalpies -539.905262 Eh
Sum of electronic and thermal Free Energies -539.953116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4338 0.7517 1.3742 2.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1826 -76.2235 -74.9268 0.3455 3.1084 -4.4220

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