GENERAL INFO

Title: 000179778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -730.579268827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9746 -0.7009 -0.0215 2.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2667 -92.7261 -103.9683 -4.9262 -0.5319 0.5091

JOB |

Energies

Energy Value Units
SCF Done: -730.579286571 Eh
Zero-point correction 0.263831 Eh
Thermal correction to Energy 0.280156 Eh
Thermal correction to Enthalpy 0.281100 Eh
Thermal correction to Gibbs Free Energy 0.220767 Eh
Sum of electronic and zero-point Energies -730.315456 Eh
Sum of electronic and thermal Energies -730.299130 Eh
Sum of electronic and thermal Enthalpies -730.298186 Eh
Sum of electronic and thermal Free Energies -730.358520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9850 -0.6717 0.0082 2.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7987 -92.5789 -103.9950 5.1719 -0.0138 0.0002

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