GENERAL INFO

Title: 000247368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O4
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: -958.169918184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -1.2512 -0.5358 1.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3346 -112.5832 -126.7746 0.0232 0.0001 -5.3310

JOB |

Energies

Energy Value Units
SCF Done: -958.169812011 Eh
Zero-point correction 0.397933 Eh
Thermal correction to Energy 0.415757 Eh
Thermal correction to Enthalpy 0.416701 Eh
Thermal correction to Gibbs Free Energy 0.351784 Eh
Sum of electronic and zero-point Energies -957.771879 Eh
Sum of electronic and thermal Energies -957.754055 Eh
Sum of electronic and thermal Enthalpies -957.753111 Eh
Sum of electronic and thermal Free Energies -957.818028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2896 -0.4368 1.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3409 -113.4904 -125.8566 -0.0032 0.0002 -6.3576

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