GENERAL INFO

Title: 000058572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -903.309828265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 1.5767 -0.1198 1.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2208 -116.8942 -140.6432 -1.0690 0.2678 -0.2554

JOB |

Energies

Energy Value Units
SCF Done: -903.309817881 Eh
Zero-point correction 0.343720 Eh
Thermal correction to Energy 0.360773 Eh
Thermal correction to Enthalpy 0.361717 Eh
Thermal correction to Gibbs Free Energy 0.299392 Eh
Sum of electronic and zero-point Energies -902.966097 Eh
Sum of electronic and thermal Energies -902.949045 Eh
Sum of electronic and thermal Enthalpies -902.948101 Eh
Sum of electronic and thermal Free Energies -903.010426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6666 1.5960 0.1230 1.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3011 -116.9153 -140.6420 1.1500 0.2673 0.2907

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