GENERAL INFO

Title: 000241195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17N
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: -940.135285585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3493 -1.6920 0.5157 2.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2563 -128.8670 -137.5029 -5.1429 4.7741 2.4351

JOB |

Energies

Energy Value Units
SCF Done: -940.135294897 Eh
Zero-point correction 0.325935 Eh
Thermal correction to Energy 0.344199 Eh
Thermal correction to Enthalpy 0.345143 Eh
Thermal correction to Gibbs Free Energy 0.277744 Eh
Sum of electronic and zero-point Energies -939.809360 Eh
Sum of electronic and thermal Energies -939.791096 Eh
Sum of electronic and thermal Enthalpies -939.790152 Eh
Sum of electronic and thermal Free Energies -939.857551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7687 1.2680 0.4617 2.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5693 -130.6544 -138.4629 -2.6093 -2.8630 -3.3610

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