GENERAL INFO

Title: 000200300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.090714964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2818 -1.6661 0.5206 2.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8726 -130.4758 -124.5553 -2.5084 -5.1321 6.6998

JOB |

Energies

Energy Value Units
SCF Done: -906.090768077 Eh
Zero-point correction 0.412080 Eh
Thermal correction to Energy 0.434840 Eh
Thermal correction to Enthalpy 0.435784 Eh
Thermal correction to Gibbs Free Energy 0.359608 Eh
Sum of electronic and zero-point Energies -905.678688 Eh
Sum of electronic and thermal Energies -905.655928 Eh
Sum of electronic and thermal Enthalpies -905.654984 Eh
Sum of electronic and thermal Free Energies -905.731160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1043 -1.7606 -0.6101 2.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2218 -129.7918 -125.4260 1.1511 -5.6527 -6.4610

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