GENERAL INFO

Title: 000187800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111275
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: -941.366961759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3942 0.9716 0.0149 1.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8639 -125.5154 -146.2847 -4.6556 -0.1949 -0.8238

JOB |

Energies

Energy Value Units
SCF Done: -941.366957089 Eh
Zero-point correction 0.350621 Eh
Thermal correction to Energy 0.368783 Eh
Thermal correction to Enthalpy 0.369727 Eh
Thermal correction to Gibbs Free Energy 0.303603 Eh
Sum of electronic and zero-point Energies -941.016337 Eh
Sum of electronic and thermal Energies -940.998174 Eh
Sum of electronic and thermal Enthalpies -940.997230 Eh
Sum of electronic and thermal Free Energies -941.063354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4089 0.9499 -0.0315 1.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9100 -125.6632 -146.3089 4.3844 -0.2444 0.4262

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