GENERAL INFO

Title: 000182935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1018.08679805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0684 0.2483 -2.2813 2.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2220 -133.6056 -132.8039 3.2849 10.0280 3.6969

JOB |

Energies

Energy Value Units
SCF Done: -1018.08678578 Eh
Zero-point correction 0.399830 Eh
Thermal correction to Energy 0.423522 Eh
Thermal correction to Enthalpy 0.424466 Eh
Thermal correction to Gibbs Free Energy 0.343376 Eh
Sum of electronic and zero-point Energies -1017.686956 Eh
Sum of electronic and thermal Energies -1017.663264 Eh
Sum of electronic and thermal Enthalpies -1017.662320 Eh
Sum of electronic and thermal Free Energies -1017.743410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0640 2.0330 1.0649 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5175 -130.5038 -136.1850 -10.5277 -0.0143 -2.9174

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