GENERAL INFO

Title: 000280883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N
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: -825.950336064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0438 0.0421 -0.1912 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8875 -111.4833 -117.7960 2.0204 1.4147 -8.5170

JOB |

Energies

Energy Value Units
SCF Done: -825.950336329 Eh
Zero-point correction 0.308607 Eh
Thermal correction to Energy 0.324964 Eh
Thermal correction to Enthalpy 0.325908 Eh
Thermal correction to Gibbs Free Energy 0.263478 Eh
Sum of electronic and zero-point Energies -825.641730 Eh
Sum of electronic and thermal Energies -825.625373 Eh
Sum of electronic and thermal Enthalpies -825.624429 Eh
Sum of electronic and thermal Free Energies -825.686858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0434 -0.0938 0.1705 2.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9230 -109.8766 -119.3224 -1.7456 -1.7344 -7.7274

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