GENERAL INFO

Title: 000290953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2
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: -768.204763247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2701 -0.0096 -0.6590 1.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1015 -104.2097 -112.9624 -0.2598 -5.2206 -2.7845

JOB |

Energies

Energy Value Units
SCF Done: -768.204714808 Eh
Zero-point correction 0.326040 Eh
Thermal correction to Energy 0.344222 Eh
Thermal correction to Enthalpy 0.345166 Eh
Thermal correction to Gibbs Free Energy 0.276947 Eh
Sum of electronic and zero-point Energies -767.878675 Eh
Sum of electronic and thermal Energies -767.860493 Eh
Sum of electronic and thermal Enthalpies -767.859548 Eh
Sum of electronic and thermal Free Energies -767.927768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2464 -0.3860 -0.5874 1.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1186 -103.8634 -113.2719 1.4038 5.5590 -0.2402

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