GENERAL INFO

Title: 000255295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N
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: -863.969563283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2035 -1.1233 2.1068 3.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4213 -116.4088 -129.6556 3.2779 -13.2762 1.7313

JOB |

Energies

Energy Value Units
SCF Done: -863.969578301 Eh
Zero-point correction 0.311636 Eh
Thermal correction to Energy 0.329897 Eh
Thermal correction to Enthalpy 0.330842 Eh
Thermal correction to Gibbs Free Energy 0.264003 Eh
Sum of electronic and zero-point Energies -863.657943 Eh
Sum of electronic and thermal Energies -863.639681 Eh
Sum of electronic and thermal Enthalpies -863.638737 Eh
Sum of electronic and thermal Free Energies -863.705575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1927 -1.5756 -1.8130 3.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2567 -117.7535 -127.5312 -5.6902 -12.5997 -3.5191

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