GENERAL INFO

Title: 000009168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -999.073184048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5468 -126.0242 -161.6189 0.1581 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -999.073183957 Eh
Zero-point correction 0.330387 Eh
Thermal correction to Energy 0.348213 Eh
Thermal correction to Enthalpy 0.349157 Eh
Thermal correction to Gibbs Free Energy 0.284590 Eh
Sum of electronic and zero-point Energies -998.742797 Eh
Sum of electronic and thermal Energies -998.724971 Eh
Sum of electronic and thermal Enthalpies -998.724027 Eh
Sum of electronic and thermal Free Energies -998.788594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5465 -126.0247 -161.6188 -0.1544 0.0004 0.0002

Report data Creative Commons License
This HTML file Creative Commons License