GENERAL INFO

Title: 000138262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16
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: -808.718900776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0974 -0.2429 0.1634 0.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6327 -120.4184 -114.5573 2.1200 4.3248 -2.6178

JOB |

Energies

Energy Value Units
SCF Done: -808.718907440 Eh
Zero-point correction 0.297282 Eh
Thermal correction to Energy 0.313383 Eh
Thermal correction to Enthalpy 0.314327 Eh
Thermal correction to Gibbs Free Energy 0.251657 Eh
Sum of electronic and zero-point Energies -808.421625 Eh
Sum of electronic and thermal Energies -808.405524 Eh
Sum of electronic and thermal Enthalpies -808.404580 Eh
Sum of electronic and thermal Free Energies -808.467251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1061 -0.2764 -0.0871 0.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5521 -118.4912 -116.5690 -1.0721 4.7251 3.6699

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