GENERAL INFO

Title: 000208903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123181
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: -981.205241968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9085 2.0474 3.2002 4.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4183 -131.7205 -133.3791 10.0849 5.9779 -6.2818

JOB |

Energies

Energy Value Units
SCF Done: -981.205175619 Eh
Zero-point correction 0.418427 Eh
Thermal correction to Energy 0.441600 Eh
Thermal correction to Enthalpy 0.442544 Eh
Thermal correction to Gibbs Free Energy 0.361993 Eh
Sum of electronic and zero-point Energies -980.786748 Eh
Sum of electronic and thermal Energies -980.763575 Eh
Sum of electronic and thermal Enthalpies -980.762631 Eh
Sum of electronic and thermal Free Energies -980.843182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9049 -2.4503 2.9062 4.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1901 -133.2471 -131.3980 10.3445 -3.7935 5.9753

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