GENERAL INFO

Title: 000009422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -731.460072660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1227 -0.4185 -0.0001 0.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2710 -93.3259 -119.2074 -0.1380 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -731.460076397 Eh
Zero-point correction 0.265090 Eh
Thermal correction to Energy 0.278940 Eh
Thermal correction to Enthalpy 0.279884 Eh
Thermal correction to Gibbs Free Energy 0.225027 Eh
Sum of electronic and zero-point Energies -731.194986 Eh
Sum of electronic and thermal Energies -731.181136 Eh
Sum of electronic and thermal Enthalpies -731.180192 Eh
Sum of electronic and thermal Free Energies -731.235049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1209 0.4190 0.0001 0.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2688 -93.3586 -119.2075 0.1495 0.0000 0.0010

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