GENERAL INFO

Title: 000219137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129138
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: -730.652048690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.1588 -0.0008 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8943 -89.2232 -98.0896 -0.0001 9.3592 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -730.652066693 Eh
Zero-point correction 0.268662 Eh
Thermal correction to Energy 0.284600 Eh
Thermal correction to Enthalpy 0.285544 Eh
Thermal correction to Gibbs Free Energy 0.222882 Eh
Sum of electronic and zero-point Energies -730.383404 Eh
Sum of electronic and thermal Energies -730.367467 Eh
Sum of electronic and thermal Enthalpies -730.366523 Eh
Sum of electronic and thermal Free Energies -730.429184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.1590 -0.0003 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7659 -89.0633 -97.2184 -0.0010 9.3276 0.0003

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