GENERAL INFO

Title: 000169380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14
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: -883.725414939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2882 -0.4876 -0.0004 0.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4984 -111.2429 -141.1517 0.8943 -0.1300 0.0814

JOB |

Energies

Energy Value Units
SCF Done: -883.725376031 Eh
Zero-point correction 0.290981 Eh
Thermal correction to Energy 0.306223 Eh
Thermal correction to Enthalpy 0.307167 Eh
Thermal correction to Gibbs Free Energy 0.249792 Eh
Sum of electronic and zero-point Energies -883.434395 Eh
Sum of electronic and thermal Energies -883.419153 Eh
Sum of electronic and thermal Enthalpies -883.418209 Eh
Sum of electronic and thermal Free Energies -883.475584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3003 0.4801 0.0003 0.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4616 -111.3319 -141.1518 -0.9040 -0.0002 -0.0004

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