GENERAL INFO

Title: 000162278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100298
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: -655.751321960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 1.9820 0.8789 2.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4785 -86.3136 -90.1222 -1.3456 -4.4972 2.7727

JOB |

Energies

Energy Value Units
SCF Done: -655.751320879 Eh
Zero-point correction 0.280181 Eh
Thermal correction to Energy 0.294785 Eh
Thermal correction to Enthalpy 0.295729 Eh
Thermal correction to Gibbs Free Energy 0.239271 Eh
Sum of electronic and zero-point Energies -655.471140 Eh
Sum of electronic and thermal Energies -655.456536 Eh
Sum of electronic and thermal Enthalpies -655.455591 Eh
Sum of electronic and thermal Free Energies -655.512050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 1.9833 0.8426 2.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4304 -86.2294 -90.3113 -1.0894 -4.2284 2.8180

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