GENERAL INFO

Title: 000203056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120954
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: -998.488103665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4660 3.1050 0.6882 3.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6948 -139.7055 -127.1391 -12.1042 -6.5879 6.0283

JOB |

Energies

Energy Value Units
SCF Done: -998.488025306 Eh
Zero-point correction 0.426739 Eh
Thermal correction to Energy 0.451963 Eh
Thermal correction to Enthalpy 0.452907 Eh
Thermal correction to Gibbs Free Energy 0.367004 Eh
Sum of electronic and zero-point Energies -998.061286 Eh
Sum of electronic and thermal Energies -998.036063 Eh
Sum of electronic and thermal Enthalpies -998.035119 Eh
Sum of electronic and thermal Free Energies -998.121022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7327 -3.1294 0.0181 3.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2713 -133.7758 -130.1266 -14.9020 3.3198 -8.2502

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