GENERAL INFO

Title: 000138951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71657
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: -655.747437854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4888 -4.7053 1.1507 5.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5807 -98.1179 -92.9417 -14.7945 3.3165 1.3775

JOB |

Energies

Energy Value Units
SCF Done: -655.747450143 Eh
Zero-point correction 0.278713 Eh
Thermal correction to Energy 0.294820 Eh
Thermal correction to Enthalpy 0.295764 Eh
Thermal correction to Gibbs Free Energy 0.233347 Eh
Sum of electronic and zero-point Energies -655.468737 Eh
Sum of electronic and thermal Energies -655.452631 Eh
Sum of electronic and thermal Enthalpies -655.451686 Eh
Sum of electronic and thermal Free Energies -655.514104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6856 -4.6955 0.0019 5.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3428 -96.7238 -92.6019 16.1639 -0.1027 -0.0356

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