GENERAL INFO

Title: 000035779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -998.475856951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4584 -1.3208 1.1969 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0714 -130.8253 -137.1305 -8.8563 4.1664 1.4927

JOB |

Energies

Energy Value Units
SCF Done: -998.475777880 Eh
Zero-point correction 0.427449 Eh
Thermal correction to Energy 0.452809 Eh
Thermal correction to Enthalpy 0.453753 Eh
Thermal correction to Gibbs Free Energy 0.366572 Eh
Sum of electronic and zero-point Energies -998.048329 Eh
Sum of electronic and thermal Energies -998.022969 Eh
Sum of electronic and thermal Enthalpies -998.022025 Eh
Sum of electronic and thermal Free Energies -998.109205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4643 -1.3821 1.1173 2.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9807 -130.8892 -136.8628 -9.4015 2.9951 1.9467

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