GENERAL INFO

Title: 000064419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40068
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: -883.881647964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2818 -1.4315 0.7408 2.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3998 -132.1707 -128.2651 -5.9852 -4.2649 -2.7246

JOB |

Energies

Energy Value Units
SCF Done: -883.881565307 Eh
Zero-point correction 0.388163 Eh
Thermal correction to Energy 0.405110 Eh
Thermal correction to Enthalpy 0.406054 Eh
Thermal correction to Gibbs Free Energy 0.342294 Eh
Sum of electronic and zero-point Energies -883.493402 Eh
Sum of electronic and thermal Energies -883.476456 Eh
Sum of electronic and thermal Enthalpies -883.475511 Eh
Sum of electronic and thermal Free Energies -883.539272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2943 -1.0121 1.2410 2.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6577 -133.5840 -126.9409 -6.9819 -1.7840 -0.4212

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