GENERAL INFO

Title: 000184074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112910
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: -578.469938718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4930 -0.4577 1.0772 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6706 -78.4678 -79.0170 -4.3758 4.6757 1.8167

JOB |

Energies

Energy Value Units
SCF Done: -578.470014715 Eh
Zero-point correction 0.251278 Eh
Thermal correction to Energy 0.262011 Eh
Thermal correction to Enthalpy 0.262955 Eh
Thermal correction to Gibbs Free Energy 0.214644 Eh
Sum of electronic and zero-point Energies -578.218737 Eh
Sum of electronic and thermal Energies -578.208004 Eh
Sum of electronic and thermal Enthalpies -578.207060 Eh
Sum of electronic and thermal Free Energies -578.255371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5084 0.8636 0.7607 1.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7620 -79.9023 -77.3401 -5.9517 -2.2794 -1.2104

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