GENERAL INFO

Title: 000246542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O
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: -732.700742785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0814 1.6663 -1.0990 2.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8923 -108.4973 -104.9986 -4.5666 4.8480 3.5156

JOB |

Energies

Energy Value Units
SCF Done: -732.700776185 Eh
Zero-point correction 0.379154 Eh
Thermal correction to Energy 0.399189 Eh
Thermal correction to Enthalpy 0.400133 Eh
Thermal correction to Gibbs Free Energy 0.327661 Eh
Sum of electronic and zero-point Energies -732.321622 Eh
Sum of electronic and thermal Energies -732.301587 Eh
Sum of electronic and thermal Enthalpies -732.300643 Eh
Sum of electronic and thermal Free Energies -732.373115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1441 1.5933 -1.1426 2.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4727 -107.6885 -105.0860 -4.6373 5.2603 3.3118

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