GENERAL INFO

Title: 000079409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51391
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: -655.754608153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1207 -2.1806 -0.0013 2.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6103 -91.6793 -87.9750 -1.4182 -0.0020 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -655.754606614 Eh
Zero-point correction 0.279662 Eh
Thermal correction to Energy 0.294246 Eh
Thermal correction to Enthalpy 0.295190 Eh
Thermal correction to Gibbs Free Energy 0.239322 Eh
Sum of electronic and zero-point Energies -655.474945 Eh
Sum of electronic and thermal Energies -655.460361 Eh
Sum of electronic and thermal Enthalpies -655.459417 Eh
Sum of electronic and thermal Free Energies -655.515285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1178 -2.1808 0.0006 2.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5701 -91.6260 -87.9750 -1.0698 -0.0010 0.0035

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