GENERAL INFO

Title: 000177070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105213
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: -755.103292555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3760 1.5458 -1.9051 2.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3303 -113.0008 -109.4060 0.5737 4.4683 5.4536

JOB |

Energies

Energy Value Units
SCF Done: -755.103298365 Eh
Zero-point correction 0.411741 Eh
Thermal correction to Energy 0.434297 Eh
Thermal correction to Enthalpy 0.435241 Eh
Thermal correction to Gibbs Free Energy 0.353947 Eh
Sum of electronic and zero-point Energies -754.691558 Eh
Sum of electronic and thermal Energies -754.669002 Eh
Sum of electronic and thermal Enthalpies -754.668057 Eh
Sum of electronic and thermal Free Energies -754.749351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3952 1.5543 -1.8943 2.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3041 -113.2388 -109.3542 0.7123 4.4436 5.5838

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