GENERAL INFO

Title: 000142320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12
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: -654.016438089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 0.5322 0.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9215 -86.1505 -103.2026 0.0000 -0.0181 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -654.016438085 Eh
Zero-point correction 0.228953 Eh
Thermal correction to Energy 0.240541 Eh
Thermal correction to Enthalpy 0.241485 Eh
Thermal correction to Gibbs Free Energy 0.192256 Eh
Sum of electronic and zero-point Energies -653.787485 Eh
Sum of electronic and thermal Energies -653.775897 Eh
Sum of electronic and thermal Enthalpies -653.774953 Eh
Sum of electronic and thermal Free Energies -653.824183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.5322 0.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9215 -86.1505 -103.2056 0.0000 -0.0002 0.0000

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