GENERAL INFO

Title: 000034859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -656.529846135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 0.3542 -0.0002 0.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7203 -86.9325 -107.1338 1.2843 -0.0021 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -656.529854598 Eh
Zero-point correction 0.274311 Eh
Thermal correction to Energy 0.287581 Eh
Thermal correction to Enthalpy 0.288525 Eh
Thermal correction to Gibbs Free Energy 0.235767 Eh
Sum of electronic and zero-point Energies -656.255544 Eh
Sum of electronic and thermal Energies -656.242274 Eh
Sum of electronic and thermal Enthalpies -656.241329 Eh
Sum of electronic and thermal Free Energies -656.294088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 0.3553 -0.0002 0.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5867 -87.0735 -107.1348 1.3578 -0.0021 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License