GENERAL INFO

Title: 000151094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99487
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: -883.901831128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8719 0.7302 -1.3429 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8012 -110.7637 -136.4590 -2.6124 7.6341 0.5250

JOB |

Energies

Energy Value Units
SCF Done: -883.901852314 Eh
Zero-point correction 0.302849 Eh
Thermal correction to Energy 0.319731 Eh
Thermal correction to Enthalpy 0.320675 Eh
Thermal correction to Gibbs Free Energy 0.258131 Eh
Sum of electronic and zero-point Energies -883.599004 Eh
Sum of electronic and thermal Energies -883.582121 Eh
Sum of electronic and thermal Enthalpies -883.581177 Eh
Sum of electronic and thermal Free Energies -883.643722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8952 0.6140 -1.3684 2.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1193 -110.9265 -136.5010 -1.6875 7.4405 -0.4048

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