GENERAL INFO

Title: 000023235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16215
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: -655.777430976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 -2.0925 0.0095 2.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1212 -92.9923 -92.6515 -5.5363 0.2602 0.2904

JOB |

Energies

Energy Value Units
SCF Done: -655.777421640 Eh
Zero-point correction 0.279382 Eh
Thermal correction to Energy 0.295436 Eh
Thermal correction to Enthalpy 0.296380 Eh
Thermal correction to Gibbs Free Energy 0.232755 Eh
Sum of electronic and zero-point Energies -655.498040 Eh
Sum of electronic and thermal Energies -655.481985 Eh
Sum of electronic and thermal Enthalpies -655.481041 Eh
Sum of electronic and thermal Free Energies -655.544667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5993 2.0881 0.0310 2.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5538 -92.9523 -92.6419 6.2910 -0.1959 0.1808

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