GENERAL INFO

Title: 000071863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 3
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: -981.210405343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3983 -0.7521 1.3573 2.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4724 -121.5119 -139.7122 -3.8531 -6.9376 -1.6807

JOB |

Energies

Energy Value Units
SCF Done: -981.210398044 Eh
Zero-point correction 0.417408 Eh
Thermal correction to Energy 0.440174 Eh
Thermal correction to Enthalpy 0.441118 Eh
Thermal correction to Gibbs Free Energy 0.361808 Eh
Sum of electronic and zero-point Energies -980.792990 Eh
Sum of electronic and thermal Energies -980.770224 Eh
Sum of electronic and thermal Enthalpies -980.769280 Eh
Sum of electronic and thermal Free Energies -980.848590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5329 -0.5934 1.1800 2.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9747 -122.0797 -139.1150 -2.8275 -8.0592 -0.7221

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