GENERAL INFO

Title: 000290521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N
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: -823.615164974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2183 1.8760 -0.0051 2.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1781 -109.5708 -128.3213 -4.8513 -0.0250 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -823.615180044 Eh
Zero-point correction 0.266065 Eh
Thermal correction to Energy 0.280399 Eh
Thermal correction to Enthalpy 0.281343 Eh
Thermal correction to Gibbs Free Energy 0.224346 Eh
Sum of electronic and zero-point Energies -823.349115 Eh
Sum of electronic and thermal Energies -823.334781 Eh
Sum of electronic and thermal Enthalpies -823.333837 Eh
Sum of electronic and thermal Free Energies -823.390834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1975 -1.8893 -0.0017 2.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1336 -109.5250 -128.3215 -4.7471 0.0011 -0.0204

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