GENERAL INFO

Title: 000263259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.500291123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2690 2.1549 0.3306 2.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0420 -86.2893 -101.9035 -11.7083 -1.3301 1.6189

JOB |

Energies

Energy Value Units
SCF Done: -729.500316056 Eh
Zero-point correction 0.249552 Eh
Thermal correction to Energy 0.263570 Eh
Thermal correction to Enthalpy 0.264514 Eh
Thermal correction to Gibbs Free Energy 0.209048 Eh
Sum of electronic and zero-point Energies -729.250764 Eh
Sum of electronic and thermal Energies -729.236746 Eh
Sum of electronic and thermal Enthalpies -729.235802 Eh
Sum of electronic and thermal Free Energies -729.291268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 -2.1815 -0.0864 2.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0675 -86.2028 -102.0258 11.8998 0.1483 0.8197

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