GENERAL INFO

Title: 000202756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 4
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: -980.290321795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8749 0.1256 -2.9331 3.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0217 -116.8399 -131.9917 2.2102 -4.9517 -3.8095

JOB |

Energies

Energy Value Units
SCF Done: -980.290321415 Eh
Zero-point correction 0.411330 Eh
Thermal correction to Energy 0.434094 Eh
Thermal correction to Enthalpy 0.435038 Eh
Thermal correction to Gibbs Free Energy 0.355557 Eh
Sum of electronic and zero-point Energies -979.878992 Eh
Sum of electronic and thermal Energies -979.856228 Eh
Sum of electronic and thermal Enthalpies -979.855283 Eh
Sum of electronic and thermal Free Energies -979.934765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0939 -0.8049 -2.7460 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2109 -116.9000 -131.7810 3.4196 5.8068 0.2091

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