GENERAL INFO

Title: 000260808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O
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: -881.439690673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8487 3.3697 -0.2714 3.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5730 -107.1939 -128.3807 0.1177 -0.2904 -7.2421

JOB |

Energies

Energy Value Units
SCF Done: -881.439691710 Eh
Zero-point correction 0.337509 Eh
Thermal correction to Energy 0.356836 Eh
Thermal correction to Enthalpy 0.357780 Eh
Thermal correction to Gibbs Free Energy 0.286638 Eh
Sum of electronic and zero-point Energies -881.102183 Eh
Sum of electronic and thermal Energies -881.082856 Eh
Sum of electronic and thermal Enthalpies -881.081911 Eh
Sum of electronic and thermal Free Energies -881.153054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8711 3.2152 1.0258 3.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9118 -105.3245 -130.4485 -0.4362 -0.4193 2.1948

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