GENERAL INFO

Title: 000151850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99165
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: -728.177392059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6019 -2.1948 0.2532 3.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3796 -103.8780 -101.1332 -9.2597 -0.5052 -0.3260

JOB |

Energies

Energy Value Units
SCF Done: -728.177378790 Eh
Zero-point correction 0.224994 Eh
Thermal correction to Energy 0.238366 Eh
Thermal correction to Enthalpy 0.239311 Eh
Thermal correction to Gibbs Free Energy 0.185352 Eh
Sum of electronic and zero-point Energies -727.952384 Eh
Sum of electronic and thermal Energies -727.939012 Eh
Sum of electronic and thermal Enthalpies -727.938068 Eh
Sum of electronic and thermal Free Energies -727.992027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6731 -2.1059 -0.2655 3.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5157 -103.1133 -101.1271 10.3706 -0.4767 0.3089

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