GENERAL INFO

Title: 000018784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13294
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: -654.166736697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3654 -0.3454 -0.0001 0.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3146 -83.7025 -105.8595 1.0252 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -654.166700899 Eh
Zero-point correction 0.231625 Eh
Thermal correction to Energy 0.243451 Eh
Thermal correction to Enthalpy 0.244395 Eh
Thermal correction to Gibbs Free Energy 0.194463 Eh
Sum of electronic and zero-point Energies -653.935076 Eh
Sum of electronic and thermal Energies -653.923250 Eh
Sum of electronic and thermal Enthalpies -653.922305 Eh
Sum of electronic and thermal Free Energies -653.972238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3976 0.3075 0.0001 0.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1349 -83.9374 -105.8592 -1.0383 -0.0004 0.0005

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