GENERAL INFO

Title: 000174983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 2
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: -769.958876196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9043 0.8426 -0.8594 1.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8945 -98.4631 -112.7612 4.9062 -3.3688 6.1072

JOB |

Energies

Energy Value Units
SCF Done: -769.958807883 Eh
Zero-point correction 0.297668 Eh
Thermal correction to Energy 0.314629 Eh
Thermal correction to Enthalpy 0.315574 Eh
Thermal correction to Gibbs Free Energy 0.251434 Eh
Sum of electronic and zero-point Energies -769.661140 Eh
Sum of electronic and thermal Energies -769.644178 Eh
Sum of electronic and thermal Enthalpies -769.643234 Eh
Sum of electronic and thermal Free Energies -769.707374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8575 -0.7613 -0.9751 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5142 -97.4885 -114.0098 4.3557 3.1166 -4.6459

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