GENERAL INFO

Title: 000163770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -904.175132291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8061 1.0464 -1.5825 2.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1525 -107.4338 -117.9348 1.0978 -3.7813 2.3140

JOB |

Energies

Energy Value Units
SCF Done: -904.175153384 Eh
Zero-point correction 0.395839 Eh
Thermal correction to Energy 0.419482 Eh
Thermal correction to Enthalpy 0.420426 Eh
Thermal correction to Gibbs Free Energy 0.337171 Eh
Sum of electronic and zero-point Energies -903.779314 Eh
Sum of electronic and thermal Energies -903.755672 Eh
Sum of electronic and thermal Enthalpies -903.754728 Eh
Sum of electronic and thermal Free Energies -903.837983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7560 1.0621 1.6280 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0740 -107.1254 -118.0412 -0.9588 -4.0057 -1.7574

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