GENERAL INFO

Title: 000098032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -767.514312678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 4.2395 0.5092 4.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6928 -101.5413 -111.9662 8.9060 0.4725 0.8792

JOB |

Energies

Energy Value Units
SCF Done: -767.514315235 Eh
Zero-point correction 0.251918 Eh
Thermal correction to Energy 0.267927 Eh
Thermal correction to Enthalpy 0.268871 Eh
Thermal correction to Gibbs Free Energy 0.205671 Eh
Sum of electronic and zero-point Energies -767.262398 Eh
Sum of electronic and thermal Energies -767.246388 Eh
Sum of electronic and thermal Enthalpies -767.245444 Eh
Sum of electronic and thermal Free Energies -767.308645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0721 4.2695 0.0663 4.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6674 -101.6973 -112.0337 -8.3286 -0.1314 0.0641

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