GENERAL INFO

Title: 000224557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O2
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: -960.166027888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4276 3.9443 3.0348 5.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8121 -125.0428 -136.8514 16.0317 -1.3319 -2.3017

JOB |

Energies

Energy Value Units
SCF Done: -960.166055360 Eh
Zero-point correction 0.407052 Eh
Thermal correction to Energy 0.430108 Eh
Thermal correction to Enthalpy 0.431053 Eh
Thermal correction to Gibbs Free Energy 0.352322 Eh
Sum of electronic and zero-point Energies -959.759004 Eh
Sum of electronic and thermal Energies -959.735947 Eh
Sum of electronic and thermal Enthalpies -959.735003 Eh
Sum of electronic and thermal Free Energies -959.813734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2207 3.9930 3.1283 5.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4250 -127.0293 -137.1490 16.8190 -0.6447 -2.7133

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