GENERAL INFO

Title: 000055048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -766.339766193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6745 0.0982 0.6582 0.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3141 -93.9563 -110.8912 -1.2653 2.3866 6.7224

JOB |

Energies

Energy Value Units
SCF Done: -766.339797827 Eh
Zero-point correction 0.232307 Eh
Thermal correction to Energy 0.246136 Eh
Thermal correction to Enthalpy 0.247080 Eh
Thermal correction to Gibbs Free Energy 0.192132 Eh
Sum of electronic and zero-point Energies -766.107491 Eh
Sum of electronic and thermal Energies -766.093662 Eh
Sum of electronic and thermal Enthalpies -766.092718 Eh
Sum of electronic and thermal Free Energies -766.147666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6852 0.0879 -0.6487 0.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1925 -93.5985 -111.1852 1.2249 2.4686 -6.3797

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