GENERAL INFO

Title: 000234161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N
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: -712.969245697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2751 -0.4402 -0.9562 1.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9669 -99.1288 -101.7534 -2.2420 8.5001 2.7234

JOB |

Energies

Energy Value Units
SCF Done: -712.969093850 Eh
Zero-point correction 0.313956 Eh
Thermal correction to Energy 0.329282 Eh
Thermal correction to Enthalpy 0.330227 Eh
Thermal correction to Gibbs Free Energy 0.269608 Eh
Sum of electronic and zero-point Energies -712.655137 Eh
Sum of electronic and thermal Energies -712.639811 Eh
Sum of electronic and thermal Enthalpies -712.638867 Eh
Sum of electronic and thermal Free Energies -712.699486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -0.5622 -0.9316 1.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3797 -101.2638 -100.3037 4.9537 7.5541 -3.0019

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