GENERAL INFO

Title: 000005314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.125139918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0047 0.7960 0.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
355.1123 -115.4488 -104.3014 -4.1926 -0.1074 0.0982

JOB |

Energies

Energy Value Units
SCF Done: -960.125135322 Eh
Zero-point correction 0.440240 Eh
Thermal correction to Energy 0.465737 Eh
Thermal correction to Enthalpy 0.466681 Eh
Thermal correction to Gibbs Free Energy 0.380201 Eh
Sum of electronic and zero-point Energies -959.684895 Eh
Sum of electronic and thermal Energies -959.659398 Eh
Sum of electronic and thermal Enthalpies -959.658454 Eh
Sum of electronic and thermal Free Energies -959.744935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0050 -0.6781 0.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
354.9713 -115.3099 -104.3187 9.1289 0.0091 0.0069

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