GENERAL INFO

Title: 000052878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 3 O 2
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: -940.601102331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7808 -0.9508 -0.6643 3.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9260 -130.0484 -139.4266 8.0243 -0.3553 7.1736

JOB |

Energies

Energy Value Units
SCF Done: -940.601063983 Eh
Zero-point correction 0.436506 Eh
Thermal correction to Energy 0.459734 Eh
Thermal correction to Enthalpy 0.460678 Eh
Thermal correction to Gibbs Free Energy 0.382073 Eh
Sum of electronic and zero-point Energies -940.164558 Eh
Sum of electronic and thermal Energies -940.141330 Eh
Sum of electronic and thermal Enthalpies -940.140386 Eh
Sum of electronic and thermal Free Energies -940.218991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7820 0.9835 -0.6088 3.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3729 -130.7746 -139.0621 7.6352 -0.6224 -7.5717

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