GENERAL INFO

Title: 000096116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64598
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: -755.062755328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3104 1.5309 1.4039 2.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7701 -99.9014 -108.6729 -7.7532 -1.5465 -1.5505

JOB |

Energies

Energy Value Units
SCF Done: -755.062774013 Eh
Zero-point correction 0.409581 Eh
Thermal correction to Energy 0.432429 Eh
Thermal correction to Enthalpy 0.433373 Eh
Thermal correction to Gibbs Free Energy 0.351614 Eh
Sum of electronic and zero-point Energies -754.653193 Eh
Sum of electronic and thermal Energies -754.630345 Eh
Sum of electronic and thermal Enthalpies -754.629401 Eh
Sum of electronic and thermal Free Energies -754.711160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4302 0.7067 1.3666 2.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8086 -94.7615 -108.9063 3.8465 -2.2951 0.0171

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