GENERAL INFO

Title: 000107333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85148
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: -697.191731478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0825 -2.0689 -0.0672 4.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9995 -97.9482 -105.3528 -10.5479 -0.1037 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -697.191735733 Eh
Zero-point correction 0.334648 Eh
Thermal correction to Energy 0.352739 Eh
Thermal correction to Enthalpy 0.353683 Eh
Thermal correction to Gibbs Free Energy 0.290602 Eh
Sum of electronic and zero-point Energies -696.857088 Eh
Sum of electronic and thermal Energies -696.838997 Eh
Sum of electronic and thermal Enthalpies -696.838052 Eh
Sum of electronic and thermal Free Energies -696.901134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0490 2.1327 -0.0765 4.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4302 -98.5082 -105.3520 -11.2719 0.1051 -0.0151

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