GENERAL INFO

Title: 000138458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72103
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: -694.779168540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2146 -0.7440 -0.7353 1.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1734 -97.6697 -98.2722 -2.7935 -0.7680 0.3165

JOB |

Energies

Energy Value Units
SCF Done: -694.779191912 Eh
Zero-point correction 0.292750 Eh
Thermal correction to Energy 0.308741 Eh
Thermal correction to Enthalpy 0.309685 Eh
Thermal correction to Gibbs Free Energy 0.248543 Eh
Sum of electronic and zero-point Energies -694.486442 Eh
Sum of electronic and thermal Energies -694.470451 Eh
Sum of electronic and thermal Enthalpies -694.469507 Eh
Sum of electronic and thermal Free Energies -694.530649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1696 0.8235 -0.7232 1.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4397 -97.4440 -98.2875 -2.8553 0.7667 -0.2519

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