GENERAL INFO

Title: 000136454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22
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: -1002.57920931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1166 -0.0218 -0.0042 0.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5882 -152.1340 -138.3579 -0.7647 -0.0899 -1.7941

JOB |

Energies

Energy Value Units
SCF Done: -1002.57921623 Eh
Zero-point correction 0.392829 Eh
Thermal correction to Energy 0.414218 Eh
Thermal correction to Enthalpy 0.415163 Eh
Thermal correction to Gibbs Free Energy 0.339300 Eh
Sum of electronic and zero-point Energies -1002.186388 Eh
Sum of electronic and thermal Energies -1002.164998 Eh
Sum of electronic and thermal Enthalpies -1002.164054 Eh
Sum of electronic and thermal Free Energies -1002.239917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1178 0.0139 -0.0036 0.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5316 -152.2546 -138.2924 -0.0570 -0.0236 1.5251

Report data Creative Commons License
This HTML file Creative Commons License