GENERAL INFO

Title: 000234659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.692409244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2031 1.1639 3.0662 5.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6222 -105.4820 -93.7848 3.0420 3.4445 2.0423

JOB |

Energies

Energy Value Units
SCF Done: -730.692419052 Eh
Zero-point correction 0.267849 Eh
Thermal correction to Energy 0.283872 Eh
Thermal correction to Enthalpy 0.284816 Eh
Thermal correction to Gibbs Free Energy 0.223856 Eh
Sum of electronic and zero-point Energies -730.424570 Eh
Sum of electronic and thermal Energies -730.408547 Eh
Sum of electronic and thermal Enthalpies -730.407603 Eh
Sum of electronic and thermal Free Energies -730.468563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1531 -3.3175 0.4141 5.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6943 -93.9065 -105.5024 -3.5130 -0.2130 1.0353

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