GENERAL INFO

Title: 000273899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.346507992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 1.5563 1.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6233 -117.9653 -99.1481 -10.8217 -0.0013 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -766.346511633 Eh
Zero-point correction 0.232552 Eh
Thermal correction to Energy 0.246314 Eh
Thermal correction to Enthalpy 0.247258 Eh
Thermal correction to Gibbs Free Energy 0.191314 Eh
Sum of electronic and zero-point Energies -766.113959 Eh
Sum of electronic and thermal Energies -766.100197 Eh
Sum of electronic and thermal Enthalpies -766.099253 Eh
Sum of electronic and thermal Free Energies -766.155198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 1.5567 1.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3848 -115.2058 -98.2620 -13.3953 -0.0014 -0.0019

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