GENERAL INFO

Title: 000146081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87244
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: -541.320664088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8358 1.6878 -1.1101 2.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6408 -81.0905 -73.1779 -9.9149 5.5535 0.8671

JOB |

Energies

Energy Value Units
SCF Done: -541.320620451 Eh
Zero-point correction 0.246322 Eh
Thermal correction to Energy 0.259759 Eh
Thermal correction to Enthalpy 0.260703 Eh
Thermal correction to Gibbs Free Energy 0.203556 Eh
Sum of electronic and zero-point Energies -541.074299 Eh
Sum of electronic and thermal Energies -541.060862 Eh
Sum of electronic and thermal Enthalpies -541.059918 Eh
Sum of electronic and thermal Free Energies -541.117064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8965 0.4694 1.9067 2.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7922 -73.7060 -79.8777 -1.8914 -11.4222 1.7533

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