GENERAL INFO

Title: 000246660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.785163300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6001 -0.0305 1.2629 2.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2790 -93.3573 -89.6100 -0.3361 8.5930 -0.1980

JOB |

Energies

Energy Value Units
SCF Done: -655.785160528 Eh
Zero-point correction 0.278903 Eh
Thermal correction to Energy 0.294629 Eh
Thermal correction to Enthalpy 0.295574 Eh
Thermal correction to Gibbs Free Energy 0.235926 Eh
Sum of electronic and zero-point Energies -655.506257 Eh
Sum of electronic and thermal Energies -655.490531 Eh
Sum of electronic and thermal Enthalpies -655.489587 Eh
Sum of electronic and thermal Free Energies -655.549234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5941 -0.0512 1.2746 2.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6856 -93.3615 -89.7505 -0.3340 8.7705 -0.1387

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