GENERAL INFO

Title: 000110190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89090
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: -655.768380492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1319 -0.8821 1.8130 5.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0165 -89.6771 -90.8386 1.3326 -5.2895 -2.7827

JOB |

Energies

Energy Value Units
SCF Done: -655.768429565 Eh
Zero-point correction 0.277397 Eh
Thermal correction to Energy 0.293693 Eh
Thermal correction to Enthalpy 0.294637 Eh
Thermal correction to Gibbs Free Energy 0.232317 Eh
Sum of electronic and zero-point Energies -655.491033 Eh
Sum of electronic and thermal Energies -655.474737 Eh
Sum of electronic and thermal Enthalpies -655.473793 Eh
Sum of electronic and thermal Free Energies -655.536113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1077 -1.9956 -0.5677 5.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1288 -87.8111 -92.5838 -5.0690 -1.4709 0.2924

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