GENERAL INFO

Title: 000034269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 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: -679.941545521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7617 -2.0167 -2.8344 3.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1368 -101.9590 -107.2563 0.1987 0.6867 -2.3638

JOB |

Energies

Energy Value Units
SCF Done: -679.941616409 Eh
Zero-point correction 0.406751 Eh
Thermal correction to Energy 0.427733 Eh
Thermal correction to Enthalpy 0.428677 Eh
Thermal correction to Gibbs Free Energy 0.355253 Eh
Sum of electronic and zero-point Energies -679.534865 Eh
Sum of electronic and thermal Energies -679.513884 Eh
Sum of electronic and thermal Enthalpies -679.512940 Eh
Sum of electronic and thermal Free Energies -679.586363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6321 2.3581 2.6413 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0154 -102.1837 -107.0956 0.1716 -0.5743 -2.8018

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