GENERAL INFO

Title: 000049380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29812
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: -905.086389195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0710 -0.3249 -2.5272 2.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4549 -107.6191 -131.7935 13.3919 1.7249 8.5465

JOB |

Energies

Energy Value Units
SCF Done: -905.086367840 Eh
Zero-point correction 0.404659 Eh
Thermal correction to Energy 0.427724 Eh
Thermal correction to Enthalpy 0.428668 Eh
Thermal correction to Gibbs Free Energy 0.352313 Eh
Sum of electronic and zero-point Energies -904.681709 Eh
Sum of electronic and thermal Energies -904.658644 Eh
Sum of electronic and thermal Enthalpies -904.657700 Eh
Sum of electronic and thermal Free Energies -904.734055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 -0.0270 -2.5450 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5701 -116.3828 -129.9542 12.8268 5.7532 9.3902

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