GENERAL INFO

Title: 000079497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51329
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: -541.369167753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 0.8625 0.9892 1.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1219 -77.9265 -75.5146 5.1198 5.4009 5.0589

JOB |

Energies

Energy Value Units
SCF Done: -541.369052274 Eh
Zero-point correction 0.250387 Eh
Thermal correction to Energy 0.262155 Eh
Thermal correction to Enthalpy 0.263099 Eh
Thermal correction to Gibbs Free Energy 0.212227 Eh
Sum of electronic and zero-point Energies -541.118665 Eh
Sum of electronic and thermal Energies -541.106897 Eh
Sum of electronic and thermal Enthalpies -541.105953 Eh
Sum of electronic and thermal Free Energies -541.156826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 -1.1705 0.6014 1.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6226 -73.3969 -80.0815 -6.3078 3.5952 -3.9528

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