GENERAL INFO

Title: 000032512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -755.445159857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1792 -1.5727 -0.7184 13.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7599 -94.3231 -101.2768 1.3475 -6.6089 -3.8160

JOB |

Energies

Energy Value Units
SCF Done: -755.445172420 Eh
Zero-point correction 0.423998 Eh
Thermal correction to Energy 0.446452 Eh
Thermal correction to Enthalpy 0.447396 Eh
Thermal correction to Gibbs Free Energy 0.371229 Eh
Sum of electronic and zero-point Energies -755.021174 Eh
Sum of electronic and thermal Energies -754.998721 Eh
Sum of electronic and thermal Enthalpies -754.997776 Eh
Sum of electronic and thermal Free Energies -755.073943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0142 1.4459 0.7877 13.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4829 -94.4303 -101.4050 -0.8253 6.0886 -3.8560

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