GENERAL INFO

Title: 000106873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86304
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: -655.738819308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1954 0.3555 0.0286 3.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1421 -88.9021 -86.0470 2.4171 0.9719 -1.6169

JOB |

Energies

Energy Value Units
SCF Done: -655.738751539 Eh
Zero-point correction 0.281883 Eh
Thermal correction to Energy 0.296134 Eh
Thermal correction to Enthalpy 0.297078 Eh
Thermal correction to Gibbs Free Energy 0.238668 Eh
Sum of electronic and zero-point Energies -655.456868 Eh
Sum of electronic and thermal Energies -655.442618 Eh
Sum of electronic and thermal Enthalpies -655.441674 Eh
Sum of electronic and thermal Free Energies -655.500083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1942 0.3462 -0.1169 3.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8178 -88.0300 -87.0967 1.8886 0.9452 -2.2272

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