GENERAL INFO

Title: 000095632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.757451525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6553 0.1059 1.2627 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9379 -86.4273 -92.9813 -0.5749 1.5063 -0.9843

JOB |

Energies

Energy Value Units
SCF Done: -655.757422808 Eh
Zero-point correction 0.279434 Eh
Thermal correction to Energy 0.294166 Eh
Thermal correction to Enthalpy 0.295110 Eh
Thermal correction to Gibbs Free Energy 0.237978 Eh
Sum of electronic and zero-point Energies -655.477989 Eh
Sum of electronic and thermal Energies -655.463257 Eh
Sum of electronic and thermal Enthalpies -655.462313 Eh
Sum of electronic and thermal Free Energies -655.519445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6492 -0.0712 1.2782 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8431 -86.3510 -93.0485 -0.5266 -1.3429 0.5548

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