GENERAL INFO

Title: 000174101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1073.36869072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4998 -0.3195 1.0190 2.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8226 -127.1133 -142.8134 -6.0920 -18.5594 15.9567

JOB |

Energies

Energy Value Units
SCF Done: -1073.36866377 Eh
Zero-point correction 0.416792 Eh
Thermal correction to Energy 0.442214 Eh
Thermal correction to Enthalpy 0.443158 Eh
Thermal correction to Gibbs Free Energy 0.357536 Eh
Sum of electronic and zero-point Energies -1072.951872 Eh
Sum of electronic and thermal Energies -1072.926450 Eh
Sum of electronic and thermal Enthalpies -1072.925506 Eh
Sum of electronic and thermal Free Energies -1073.011128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4834 -0.0328 -1.1065 2.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8361 -117.2370 -152.3996 12.6414 13.9305 5.6230

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