GENERAL INFO

Title: 000070873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -866.396330735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3437 0.1061 -0.0540 2.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5266 -110.7718 -123.3029 -0.7571 0.2933 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -866.396331195 Eh
Zero-point correction 0.353283 Eh
Thermal correction to Energy 0.372640 Eh
Thermal correction to Enthalpy 0.373585 Eh
Thermal correction to Gibbs Free Energy 0.302791 Eh
Sum of electronic and zero-point Energies -866.043048 Eh
Sum of electronic and thermal Energies -866.023691 Eh
Sum of electronic and thermal Enthalpies -866.022747 Eh
Sum of electronic and thermal Free Energies -866.093540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3449 0.0753 0.0530 2.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5341 -110.7545 -123.3025 0.5359 0.2874 -0.0231

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