GENERAL INFO

Title: 000118146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.354492650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2324 -2.8363 -0.3734 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7320 -86.5907 -75.3408 8.9824 1.0235 2.1103

JOB |

Energies

Energy Value Units
SCF Done: -541.354511426 Eh
Zero-point correction 0.245128 Eh
Thermal correction to Energy 0.259092 Eh
Thermal correction to Enthalpy 0.260036 Eh
Thermal correction to Gibbs Free Energy 0.203473 Eh
Sum of electronic and zero-point Energies -541.109383 Eh
Sum of electronic and thermal Energies -541.095420 Eh
Sum of electronic and thermal Enthalpies -541.094475 Eh
Sum of electronic and thermal Free Energies -541.151038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2671 -2.8541 0.1436 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5030 -85.5390 -76.5020 8.8518 -0.4240 4.3114

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