GENERAL INFO

Title: 000079762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51096
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: -541.367825701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2949 0.9731 2.5737 3.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2227 -81.1516 -79.6578 1.0727 3.3474 0.7815

JOB |

Energies

Energy Value Units
SCF Done: -541.367802824 Eh
Zero-point correction 0.246729 Eh
Thermal correction to Energy 0.259446 Eh
Thermal correction to Enthalpy 0.260390 Eh
Thermal correction to Gibbs Free Energy 0.206689 Eh
Sum of electronic and zero-point Energies -541.121074 Eh
Sum of electronic and thermal Energies -541.108357 Eh
Sum of electronic and thermal Enthalpies -541.107413 Eh
Sum of electronic and thermal Free Energies -541.161113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2592 -0.0308 -2.7677 3.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7993 -81.4764 -79.6162 -0.0569 -3.0557 0.2599

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