GENERAL INFO

Title: 000148940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -693.544868031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9115 1.6809 -1.4157 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3646 -99.1501 -99.4010 -12.9418 11.8712 10.0116

JOB |

Energies

Energy Value Units
SCF Done: -693.544868653 Eh
Zero-point correction 0.270970 Eh
Thermal correction to Energy 0.286007 Eh
Thermal correction to Enthalpy 0.286951 Eh
Thermal correction to Gibbs Free Energy 0.225655 Eh
Sum of electronic and zero-point Energies -693.273898 Eh
Sum of electronic and thermal Energies -693.258861 Eh
Sum of electronic and thermal Enthalpies -693.257917 Eh
Sum of electronic and thermal Free Energies -693.319214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9123 0.6496 2.0994 2.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0843 -90.2212 -108.2661 4.4564 16.6147 -4.1898

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