GENERAL INFO

Title: 000075091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49346
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: -695.998921838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4496 -1.6710 -3.3306 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9767 -92.1162 -103.0584 12.6969 19.9333 2.5948

JOB |

Energies

Energy Value Units
SCF Done: -695.998949234 Eh
Zero-point correction 0.396332 Eh
Thermal correction to Energy 0.417736 Eh
Thermal correction to Enthalpy 0.418680 Eh
Thermal correction to Gibbs Free Energy 0.339518 Eh
Sum of electronic and zero-point Energies -695.602617 Eh
Sum of electronic and thermal Energies -695.581213 Eh
Sum of electronic and thermal Enthalpies -695.580269 Eh
Sum of electronic and thermal Free Energies -695.659431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4199 2.1312 -3.0802 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0186 -91.7573 -103.9933 15.7267 -18.4908 -0.7066

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