GENERAL INFO

Title: 000135388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 1
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: -941.367735862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 3.1189 0.0201 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4987 -115.6542 -147.9623 -0.0119 2.3995 -0.0526

JOB |

Energies

Energy Value Units
SCF Done: -941.367732940 Eh
Zero-point correction 0.348382 Eh
Thermal correction to Energy 0.367893 Eh
Thermal correction to Enthalpy 0.368837 Eh
Thermal correction to Gibbs Free Energy 0.299319 Eh
Sum of electronic and zero-point Energies -941.019351 Eh
Sum of electronic and thermal Energies -940.999840 Eh
Sum of electronic and thermal Enthalpies -940.998895 Eh
Sum of electronic and thermal Free Energies -941.068414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 3.1190 0.0216 3.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4426 -116.0218 -148.0178 -0.0193 2.0831 -0.0296

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