GENERAL INFO

Title: 000030725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20627
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: -655.789561210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6512 -1.3207 -0.6630 3.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0241 -88.3327 -93.0461 9.4473 -1.8998 -2.0637

JOB |

Energies

Energy Value Units
SCF Done: -655.789591459 Eh
Zero-point correction 0.279173 Eh
Thermal correction to Energy 0.295225 Eh
Thermal correction to Enthalpy 0.296169 Eh
Thermal correction to Gibbs Free Energy 0.232243 Eh
Sum of electronic and zero-point Energies -655.510419 Eh
Sum of electronic and thermal Energies -655.494366 Eh
Sum of electronic and thermal Enthalpies -655.493422 Eh
Sum of electronic and thermal Free Energies -655.557349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6437 -1.2841 0.7585 3.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9680 -88.2195 -93.2723 -9.9018 -1.1466 1.6663

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