GENERAL INFO

Title: 000173220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.952991339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4030 -10.0825 -0.0196 10.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8588 -68.9973 -112.7101 -9.8907 -6.0468 -12.7352

JOB |

Energies

Energy Value Units
SCF Done: -923.952847724 Eh
Zero-point correction 0.452312 Eh
Thermal correction to Energy 0.476078 Eh
Thermal correction to Enthalpy 0.477022 Eh
Thermal correction to Gibbs Free Energy 0.397570 Eh
Sum of electronic and zero-point Energies -923.500536 Eh
Sum of electronic and thermal Energies -923.476770 Eh
Sum of electronic and thermal Enthalpies -923.475826 Eh
Sum of electronic and thermal Free Energies -923.555278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2057 5.4817 2.4035 10.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9262 -88.2761 -113.4646 17.3905 4.9730 -8.9497

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