GENERAL INFO

Title: 000107289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -697.168231322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9061 1.4350 0.1893 1.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3035 -97.6900 -106.5396 -9.2685 -2.5850 2.4373

JOB |

Energies

Energy Value Units
SCF Done: -697.168260585 Eh
Zero-point correction 0.338814 Eh
Thermal correction to Energy 0.354766 Eh
Thermal correction to Enthalpy 0.355710 Eh
Thermal correction to Gibbs Free Energy 0.297242 Eh
Sum of electronic and zero-point Energies -696.829446 Eh
Sum of electronic and thermal Energies -696.813495 Eh
Sum of electronic and thermal Enthalpies -696.812551 Eh
Sum of electronic and thermal Free Energies -696.871019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8917 1.4489 0.1458 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2701 -97.6619 -106.7693 -9.5741 -2.2481 1.9345

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