GENERAL INFO

Title: 000079676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -729.491012160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7042 0.1030 -1.3710 1.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2488 -89.9159 -101.3969 -0.8766 -1.2079 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -729.491036514 Eh
Zero-point correction 0.246911 Eh
Thermal correction to Energy 0.261695 Eh
Thermal correction to Enthalpy 0.262639 Eh
Thermal correction to Gibbs Free Energy 0.204149 Eh
Sum of electronic and zero-point Energies -729.244126 Eh
Sum of electronic and thermal Energies -729.229342 Eh
Sum of electronic and thermal Enthalpies -729.228398 Eh
Sum of electronic and thermal Free Energies -729.286888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8262 -0.0474 1.3043 1.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1302 -90.0250 -101.3653 0.9261 -0.1230 1.2163

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