GENERAL INFO

Title: 000095852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 1
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: -692.388964551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2254 3.4545 -0.2897 4.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2976 -95.2315 -106.5797 -5.2943 0.8389 -1.1413

JOB |

Energies

Energy Value Units
SCF Done: -692.388974524 Eh
Zero-point correction 0.247530 Eh
Thermal correction to Energy 0.262780 Eh
Thermal correction to Enthalpy 0.263724 Eh
Thermal correction to Gibbs Free Energy 0.200951 Eh
Sum of electronic and zero-point Energies -692.141445 Eh
Sum of electronic and thermal Energies -692.126195 Eh
Sum of electronic and thermal Enthalpies -692.125250 Eh
Sum of electronic and thermal Free Energies -692.188024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2525 -3.4479 0.0943 4.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6733 -95.2128 -106.7044 -5.8319 -0.1346 0.1114

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