GENERAL INFO

Title: 000249690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N
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: -824.775082101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8912 -0.4390 -0.0806 4.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5788 -111.6788 -126.4189 -2.0161 0.6557 -8.0112

JOB |

Energies

Energy Value Units
SCF Done: -824.775138582 Eh
Zero-point correction 0.286040 Eh
Thermal correction to Energy 0.302302 Eh
Thermal correction to Enthalpy 0.303246 Eh
Thermal correction to Gibbs Free Energy 0.242092 Eh
Sum of electronic and zero-point Energies -824.489099 Eh
Sum of electronic and thermal Energies -824.472837 Eh
Sum of electronic and thermal Enthalpies -824.471893 Eh
Sum of electronic and thermal Free Energies -824.533047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9070 0.1159 0.1770 4.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3334 -109.5400 -128.6486 -1.1524 0.5961 5.0797

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