GENERAL INFO

Title: 000110914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 1
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: -619.859168571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3145 -1.2751 0.2514 3.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4964 -93.2533 -88.4051 8.8769 0.5896 -4.1005

JOB |

Energies

Energy Value Units
SCF Done: -619.859211035 Eh
Zero-point correction 0.301083 Eh
Thermal correction to Energy 0.317609 Eh
Thermal correction to Enthalpy 0.318553 Eh
Thermal correction to Gibbs Free Energy 0.255202 Eh
Sum of electronic and zero-point Energies -619.558128 Eh
Sum of electronic and thermal Energies -619.541602 Eh
Sum of electronic and thermal Enthalpies -619.540658 Eh
Sum of electronic and thermal Free Energies -619.604009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2827 -1.2860 0.4933 3.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1547 -94.8843 -87.0408 8.9910 -1.2348 -2.8795

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