GENERAL INFO

Title: 000051580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -997.081090579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1815 0.7468 0.8236 1.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2249 -119.4550 -147.9465 -1.0471 -7.5803 1.7872

JOB |

Energies

Energy Value Units
SCF Done: -997.081079346 Eh
Zero-point correction 0.312797 Eh
Thermal correction to Energy 0.331309 Eh
Thermal correction to Enthalpy 0.332253 Eh
Thermal correction to Gibbs Free Energy 0.266511 Eh
Sum of electronic and zero-point Energies -996.768282 Eh
Sum of electronic and thermal Energies -996.749770 Eh
Sum of electronic and thermal Enthalpies -996.748826 Eh
Sum of electronic and thermal Free Energies -996.814569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2235 0.7455 -0.8139 1.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4050 -119.1874 -147.8756 0.9606 -7.6145 -1.9357

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