GENERAL INFO

Title: 000065730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -921.962317161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0067 0.4603 0.1448 1.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8005 -115.2297 -140.2170 -1.1522 -0.8237 -0.5411

JOB |

Energies

Energy Value Units
SCF Done: -921.962306004 Eh
Zero-point correction 0.307391 Eh
Thermal correction to Energy 0.325208 Eh
Thermal correction to Enthalpy 0.326152 Eh
Thermal correction to Gibbs Free Energy 0.262410 Eh
Sum of electronic and zero-point Energies -921.654915 Eh
Sum of electronic and thermal Energies -921.637098 Eh
Sum of electronic and thermal Enthalpies -921.636154 Eh
Sum of electronic and thermal Free Energies -921.699896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0448 0.3669 -0.1399 1.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5909 -115.4366 -140.2369 1.0656 -0.5927 0.4100

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