GENERAL INFO

Title: 000024223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 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: -905.090834398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0083 -2.1041 -1.1969 3.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4807 -119.1485 -131.8193 1.9715 9.1514 5.2134

JOB |

Energies

Energy Value Units
SCF Done: -905.090831661 Eh
Zero-point correction 0.403885 Eh
Thermal correction to Energy 0.427092 Eh
Thermal correction to Enthalpy 0.428036 Eh
Thermal correction to Gibbs Free Energy 0.347079 Eh
Sum of electronic and zero-point Energies -904.686946 Eh
Sum of electronic and thermal Energies -904.663740 Eh
Sum of electronic and thermal Enthalpies -904.662796 Eh
Sum of electronic and thermal Free Energies -904.743752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7852 -2.2249 1.3258 3.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2552 -119.2995 -131.1818 -2.6099 8.2111 -7.0209

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