GENERAL INFO

Title: 000194522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 3 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: -976.471011710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5409 3.3234 2.0040 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4212 -132.6622 -131.6770 16.3559 12.3008 -10.0838

JOB |

Energies

Energy Value Units
SCF Done: -976.470994814 Eh
Zero-point correction 0.408972 Eh
Thermal correction to Energy 0.433094 Eh
Thermal correction to Enthalpy 0.434038 Eh
Thermal correction to Gibbs Free Energy 0.353624 Eh
Sum of electronic and zero-point Energies -976.062023 Eh
Sum of electronic and thermal Energies -976.037901 Eh
Sum of electronic and thermal Enthalpies -976.036957 Eh
Sum of electronic and thermal Free Energies -976.117370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9890 4.4546 -1.4593 7.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8774 -136.9030 -129.3177 -13.1194 9.7469 10.7193

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