GENERAL INFO

Title: 000185370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 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: -883.834784218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4540 4.8410 -0.9274 4.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2959 -133.0631 -130.3095 9.1288 -4.0369 -11.7416

JOB |

Energies

Energy Value Units
SCF Done: -883.834793193 Eh
Zero-point correction 0.379914 Eh
Thermal correction to Energy 0.401493 Eh
Thermal correction to Enthalpy 0.402437 Eh
Thermal correction to Gibbs Free Energy 0.326029 Eh
Sum of electronic and zero-point Energies -883.454879 Eh
Sum of electronic and thermal Energies -883.433300 Eh
Sum of electronic and thermal Enthalpies -883.432356 Eh
Sum of electronic and thermal Free Energies -883.508765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 -4.8308 0.9289 4.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0658 -134.2271 -130.3241 -8.2813 4.1118 -11.5509

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