GENERAL INFO

Title: 000002369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -982.359913735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6713 -3.3821 -1.1583 3.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0745 -136.6335 -128.3601 -9.1153 3.0433 -6.3566

JOB |

Energies

Energy Value Units
SCF Done: -982.359950732 Eh
Zero-point correction 0.437761 Eh
Thermal correction to Energy 0.462757 Eh
Thermal correction to Enthalpy 0.463701 Eh
Thermal correction to Gibbs Free Energy 0.377914 Eh
Sum of electronic and zero-point Energies -981.922190 Eh
Sum of electronic and thermal Energies -981.897194 Eh
Sum of electronic and thermal Enthalpies -981.896250 Eh
Sum of electronic and thermal Free Energies -981.982037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9788 3.2083 1.4044 3.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5868 -137.2582 -129.2018 6.6414 -4.4931 -7.6593

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