GENERAL INFO

Title: 000186199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -616.057627142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 0.8140 0.2041 0.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6833 -80.2056 -98.8199 0.4044 -0.0240 -1.2093

JOB |

Energies

Energy Value Units
SCF Done: -616.057627115 Eh
Zero-point correction 0.225148 Eh
Thermal correction to Energy 0.236200 Eh
Thermal correction to Enthalpy 0.237144 Eh
Thermal correction to Gibbs Free Energy 0.188570 Eh
Sum of electronic and zero-point Energies -615.832479 Eh
Sum of electronic and thermal Energies -615.821427 Eh
Sum of electronic and thermal Enthalpies -615.820483 Eh
Sum of electronic and thermal Free Energies -615.869057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0485 -0.8123 0.2101 0.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6802 -80.2449 -98.8433 0.4126 0.0421 1.0926

Report data Creative Commons License
This HTML file Creative Commons License