GENERAL INFO

Title: 000179446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110086
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: -766.388226160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1741 -0.9338 0.9614 1.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4163 -94.8960 -110.5535 -2.6750 2.3779 8.0053

JOB |

Energies

Energy Value Units
SCF Done: -766.388228833 Eh
Zero-point correction 0.233003 Eh
Thermal correction to Energy 0.247016 Eh
Thermal correction to Enthalpy 0.247960 Eh
Thermal correction to Gibbs Free Energy 0.190665 Eh
Sum of electronic and zero-point Energies -766.155225 Eh
Sum of electronic and thermal Energies -766.141213 Eh
Sum of electronic and thermal Enthalpies -766.140269 Eh
Sum of electronic and thermal Free Energies -766.197564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1894 0.9147 -0.9766 1.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3712 -94.6702 -110.7588 2.3750 -2.2837 7.7447

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