GENERAL INFO

Title: 000056489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -942.234884857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9088 -2.3555 1.4791 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4555 -114.7975 -119.7064 -8.1949 3.0194 7.3909

JOB |

Energies

Energy Value Units
SCF Done: -942.234786122 Eh
Zero-point correction 0.404111 Eh
Thermal correction to Energy 0.427396 Eh
Thermal correction to Enthalpy 0.428341 Eh
Thermal correction to Gibbs Free Energy 0.346268 Eh
Sum of electronic and zero-point Energies -941.830675 Eh
Sum of electronic and thermal Energies -941.807390 Eh
Sum of electronic and thermal Enthalpies -941.806445 Eh
Sum of electronic and thermal Free Energies -941.888518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3583 -1.6517 -1.9972 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8782 -107.9476 -123.2283 3.5004 6.1505 -5.1901

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