GENERAL INFO

Title: 000018781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13305
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: -731.463925278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6352 -0.2493 0.0019 0.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7443 -94.6625 -119.1316 -1.2458 -0.1255 -0.3953

JOB |

Energies

Energy Value Units
SCF Done: -731.463963156 Eh
Zero-point correction 0.264835 Eh
Thermal correction to Energy 0.278977 Eh
Thermal correction to Enthalpy 0.279921 Eh
Thermal correction to Gibbs Free Energy 0.223918 Eh
Sum of electronic and zero-point Energies -731.199128 Eh
Sum of electronic and thermal Energies -731.184986 Eh
Sum of electronic and thermal Enthalpies -731.184042 Eh
Sum of electronic and thermal Free Energies -731.240045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6405 -0.2356 0.0010 0.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7641 -94.7183 -119.1396 -1.1287 -0.0015 0.0012

Report data Creative Commons License
This HTML file Creative Commons License