GENERAL INFO

Title: 000189490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -677.503531722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5681 -0.6845 0.7566 4.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3408 -93.4489 -100.3620 3.5842 -3.4447 0.6987

JOB |

Energies

Energy Value Units
SCF Done: -677.503488079 Eh
Zero-point correction 0.360455 Eh
Thermal correction to Energy 0.379914 Eh
Thermal correction to Enthalpy 0.380858 Eh
Thermal correction to Gibbs Free Energy 0.310311 Eh
Sum of electronic and zero-point Energies -677.143033 Eh
Sum of electronic and thermal Energies -677.123574 Eh
Sum of electronic and thermal Enthalpies -677.122630 Eh
Sum of electronic and thermal Free Energies -677.193178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5165 -0.6201 1.0605 4.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3874 -94.0028 -100.5136 4.1422 -4.6992 -0.7518

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