GENERAL INFO

Title: 000097902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 1
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: -883.864914546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0826 3.1076 -1.7555 3.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9236 -128.4201 -129.7032 4.7638 -4.2928 -7.4017

JOB |

Energies

Energy Value Units
SCF Done: -883.864915159 Eh
Zero-point correction 0.300070 Eh
Thermal correction to Energy 0.317235 Eh
Thermal correction to Enthalpy 0.318179 Eh
Thermal correction to Gibbs Free Energy 0.253173 Eh
Sum of electronic and zero-point Energies -883.564845 Eh
Sum of electronic and thermal Energies -883.547680 Eh
Sum of electronic and thermal Enthalpies -883.546736 Eh
Sum of electronic and thermal Free Energies -883.611742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0550 -3.5582 0.2902 3.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8005 -121.9582 -136.2403 6.0398 0.4434 2.3944

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