GENERAL INFO

Title: 000112183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88162
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: -655.747833229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7316 2.0855 -0.2867 2.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6043 -85.2333 -93.0337 2.7379 -2.0123 2.4594

JOB |

Energies

Energy Value Units
SCF Done: -655.747846483 Eh
Zero-point correction 0.280038 Eh
Thermal correction to Energy 0.294544 Eh
Thermal correction to Enthalpy 0.295488 Eh
Thermal correction to Gibbs Free Energy 0.239583 Eh
Sum of electronic and zero-point Energies -655.467808 Eh
Sum of electronic and thermal Energies -655.453303 Eh
Sum of electronic and thermal Enthalpies -655.452358 Eh
Sum of electronic and thermal Free Energies -655.508264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6773 2.0960 0.3383 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9172 -85.0509 -93.1906 -2.3876 -2.0308 -2.2218

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