GENERAL INFO

Title: 000141543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -694.780517768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8092 -0.8402 0.4492 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7099 -94.4529 -102.6159 -0.4059 -1.9706 -2.5322

JOB |

Energies

Energy Value Units
SCF Done: -694.780504688 Eh
Zero-point correction 0.293766 Eh
Thermal correction to Energy 0.309598 Eh
Thermal correction to Enthalpy 0.310542 Eh
Thermal correction to Gibbs Free Energy 0.247153 Eh
Sum of electronic and zero-point Energies -694.486739 Eh
Sum of electronic and thermal Energies -694.470907 Eh
Sum of electronic and thermal Enthalpies -694.469963 Eh
Sum of electronic and thermal Free Energies -694.533351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8098 0.8172 0.4883 2.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7430 -94.6827 -102.3895 -0.5006 1.9736 2.8853

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