GENERAL INFO

Title: 000008396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8745
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: -541.372165829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0126 0.5373 -0.0002 1.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3891 -71.3465 -82.6464 -5.4046 0.0014 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -541.372179983 Eh
Zero-point correction 0.250120 Eh
Thermal correction to Energy 0.261863 Eh
Thermal correction to Enthalpy 0.262808 Eh
Thermal correction to Gibbs Free Energy 0.211952 Eh
Sum of electronic and zero-point Energies -541.122060 Eh
Sum of electronic and thermal Energies -541.110317 Eh
Sum of electronic and thermal Enthalpies -541.109372 Eh
Sum of electronic and thermal Free Energies -541.160228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0177 0.5277 0.0001 1.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0502 -71.4743 -82.6465 5.4305 0.0000 -0.0011

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