GENERAL INFO

Title: 000025492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -728.295253200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0357 0.9389 -0.2892 3.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5034 -98.3895 -96.7226 7.1922 -2.2428 0.6044

JOB |

Energies

Energy Value Units
SCF Done: -728.295257275 Eh
Zero-point correction 0.224263 Eh
Thermal correction to Energy 0.237939 Eh
Thermal correction to Enthalpy 0.238883 Eh
Thermal correction to Gibbs Free Energy 0.182117 Eh
Sum of electronic and zero-point Energies -728.070994 Eh
Sum of electronic and thermal Energies -728.057318 Eh
Sum of electronic and thermal Enthalpies -728.056374 Eh
Sum of electronic and thermal Free Energies -728.113140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0309 -0.9973 0.0080 3.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6226 -98.6900 -96.5272 -7.4332 0.0549 0.0361

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