GENERAL INFO

Title: 000176481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -694.597355757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6197 -0.6240 -0.0687 0.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1577 -93.5279 -111.4589 -0.3298 0.4511 0.1748

JOB |

Energies

Energy Value Units
SCF Done: -694.597356309 Eh
Zero-point correction 0.281613 Eh
Thermal correction to Energy 0.295590 Eh
Thermal correction to Enthalpy 0.296534 Eh
Thermal correction to Gibbs Free Energy 0.241453 Eh
Sum of electronic and zero-point Energies -694.315744 Eh
Sum of electronic and thermal Energies -694.301766 Eh
Sum of electronic and thermal Enthalpies -694.300822 Eh
Sum of electronic and thermal Free Energies -694.355903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6156 0.6278 -0.0710 0.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2241 -93.6026 -111.4558 -0.3850 -0.5005 -0.1932

Report data Creative Commons License
This HTML file Creative Commons License