GENERAL INFO

Title: 000156334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 2 O 1
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: -695.870872978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7913 0.0903 -2.1343 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1692 -100.6450 -107.4901 -0.7113 19.0556 -2.5212

JOB |

Energies

Energy Value Units
SCF Done: -695.870865522 Eh
Zero-point correction 0.393302 Eh
Thermal correction to Energy 0.414972 Eh
Thermal correction to Enthalpy 0.415916 Eh
Thermal correction to Gibbs Free Energy 0.337026 Eh
Sum of electronic and zero-point Energies -695.477563 Eh
Sum of electronic and thermal Energies -695.455893 Eh
Sum of electronic and thermal Enthalpies -695.454949 Eh
Sum of electronic and thermal Free Energies -695.533840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8545 -1.8195 0.9463 3.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3761 -106.5826 -99.9859 -16.0474 8.6612 0.4585

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