GENERAL INFO

Title: 000051085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -922.326500852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 -5.2069 -2.1401 5.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9276 -130.4111 -113.4014 4.3171 5.4447 1.6514

JOB |

Energies

Energy Value Units
SCF Done: -922.326474579 Eh
Zero-point correction 0.418332 Eh
Thermal correction to Energy 0.439975 Eh
Thermal correction to Enthalpy 0.440920 Eh
Thermal correction to Gibbs Free Energy 0.365234 Eh
Sum of electronic and zero-point Energies -921.908142 Eh
Sum of electronic and thermal Energies -921.886499 Eh
Sum of electronic and thermal Enthalpies -921.885555 Eh
Sum of electronic and thermal Free Energies -921.961241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6562 -5.3072 -1.8386 5.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8069 -130.4266 -113.9375 4.3652 5.1483 2.1043

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