GENERAL INFO

Title: 000108453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85975
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: -540.150635689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2880 -0.1054 -3.1130 3.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4390 -76.2789 -77.1578 0.8664 12.5758 -2.4136

JOB |

Energies

Energy Value Units
SCF Done: -540.150643084 Eh
Zero-point correction 0.222804 Eh
Thermal correction to Energy 0.236198 Eh
Thermal correction to Enthalpy 0.237142 Eh
Thermal correction to Gibbs Free Energy 0.180856 Eh
Sum of electronic and zero-point Energies -539.927839 Eh
Sum of electronic and thermal Energies -539.914446 Eh
Sum of electronic and thermal Enthalpies -539.913501 Eh
Sum of electronic and thermal Free Energies -539.969788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3497 1.1556 -2.8641 3.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6226 -78.1725 -74.8329 4.9830 -11.1694 2.3359

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