GENERAL INFO

Title: 000008899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 2
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: -755.091242639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2483 -2.3643 2.2645 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0143 -107.4701 -114.2144 -14.3358 10.2073 2.0330

JOB |

Energies

Energy Value Units
SCF Done: -755.091251575 Eh
Zero-point correction 0.411808 Eh
Thermal correction to Energy 0.434262 Eh
Thermal correction to Enthalpy 0.435206 Eh
Thermal correction to Gibbs Free Energy 0.354997 Eh
Sum of electronic and zero-point Energies -754.679444 Eh
Sum of electronic and thermal Energies -754.656990 Eh
Sum of electronic and thermal Enthalpies -754.656046 Eh
Sum of electronic and thermal Free Energies -754.736255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2492 -3.2384 0.4778 3.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6661 -113.5807 -108.1064 17.1214 -4.9006 -2.5447

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