GENERAL INFO

Title: 000017873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -961.030695264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6750 -0.3706 0.0080 0.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5642 -121.4388 -154.3703 -2.3201 -0.0242 -0.3043

JOB |

Energies

Energy Value Units
SCF Done: -961.030701181 Eh
Zero-point correction 0.324262 Eh
Thermal correction to Energy 0.341922 Eh
Thermal correction to Enthalpy 0.342866 Eh
Thermal correction to Gibbs Free Energy 0.278625 Eh
Sum of electronic and zero-point Energies -960.706440 Eh
Sum of electronic and thermal Energies -960.688779 Eh
Sum of electronic and thermal Enthalpies -960.687835 Eh
Sum of electronic and thermal Free Energies -960.752076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6871 -0.3478 0.0059 0.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4781 -121.6105 -154.3734 -2.1792 0.0266 -0.0066

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