GENERAL INFO

Title: 000076043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47577
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: -541.375280355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4953 0.2734 0.4233 3.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1963 -70.1816 -81.1315 -1.7455 0.3592 1.2479

JOB |

Energies

Energy Value Units
SCF Done: -541.375269955 Eh
Zero-point correction 0.246032 Eh
Thermal correction to Energy 0.259953 Eh
Thermal correction to Enthalpy 0.260897 Eh
Thermal correction to Gibbs Free Energy 0.204599 Eh
Sum of electronic and zero-point Energies -541.129238 Eh
Sum of electronic and thermal Energies -541.115317 Eh
Sum of electronic and thermal Enthalpies -541.114373 Eh
Sum of electronic and thermal Free Energies -541.170670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5027 -0.1122 -0.4360 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5936 -70.7983 -81.3325 3.5994 1.1989 0.7076

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