GENERAL INFO

Title: 000222542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.888167623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0379 -0.0002 0.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4391 -113.4558 -95.0945 -0.0582 -7.3939 0.1074

JOB |

Energies

Energy Value Units
SCF Done: -769.888201516 Eh
Zero-point correction 0.296919 Eh
Thermal correction to Energy 0.314278 Eh
Thermal correction to Enthalpy 0.315223 Eh
Thermal correction to Gibbs Free Energy 0.245076 Eh
Sum of electronic and zero-point Energies -769.591282 Eh
Sum of electronic and thermal Energies -769.573923 Eh
Sum of electronic and thermal Enthalpies -769.572979 Eh
Sum of electronic and thermal Free Energies -769.643125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0000 0.0379 0.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9861 -93.5468 -113.4698 6.8622 -0.0054 -0.0059

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