GENERAL INFO

Title: 000157253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95111
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: -766.329780722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5362 -6.2425 0.4022 9.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4285 -97.6783 -109.8132 22.9226 -1.2680 0.3291

JOB |

Energies

Energy Value Units
SCF Done: -766.329793090 Eh
Zero-point correction 0.230160 Eh
Thermal correction to Energy 0.244086 Eh
Thermal correction to Enthalpy 0.245030 Eh
Thermal correction to Gibbs Free Energy 0.188399 Eh
Sum of electronic and zero-point Energies -766.099633 Eh
Sum of electronic and thermal Energies -766.085707 Eh
Sum of electronic and thermal Enthalpies -766.084763 Eh
Sum of electronic and thermal Free Energies -766.141394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4953 6.2980 0.0109 9.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0402 -98.4768 -109.7514 23.2281 0.0502 -0.0487

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