GENERAL INFO

Title: 000153929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
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: -578.441283117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4563 -0.9105 -1.8127 2.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4611 -68.7753 -80.7975 -0.1973 0.4834 1.5969

JOB |

Energies

Energy Value Units
SCF Done: -578.441294064 Eh
Zero-point correction 0.244788 Eh
Thermal correction to Energy 0.258954 Eh
Thermal correction to Enthalpy 0.259898 Eh
Thermal correction to Gibbs Free Energy 0.202986 Eh
Sum of electronic and zero-point Energies -578.196506 Eh
Sum of electronic and thermal Energies -578.182340 Eh
Sum of electronic and thermal Enthalpies -578.181396 Eh
Sum of electronic and thermal Free Energies -578.238308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4717 0.7668 1.8661 2.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8470 -69.1666 -80.5302 0.2058 -0.6821 2.2695

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