GENERAL INFO

Title: 000105421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94345
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: -655.774875192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5761 -0.0491 1.4057 2.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0772 -84.5398 -92.4673 -0.2983 9.3729 0.3206

JOB |

Energies

Energy Value Units
SCF Done: -655.774861148 Eh
Zero-point correction 0.276901 Eh
Thermal correction to Energy 0.291650 Eh
Thermal correction to Enthalpy 0.292594 Eh
Thermal correction to Gibbs Free Energy 0.234298 Eh
Sum of electronic and zero-point Energies -655.497961 Eh
Sum of electronic and thermal Energies -655.483211 Eh
Sum of electronic and thermal Enthalpies -655.482267 Eh
Sum of electronic and thermal Free Energies -655.540563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5709 -0.3980 1.3587 2.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1538 -85.1381 -92.0352 2.6841 -9.1289 2.1418

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