GENERAL INFO

Title: 000040726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27875
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: -677.458679465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1941 -2.3213 0.1273 2.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1237 -102.3568 -100.0407 -7.7689 3.2271 4.5747

JOB |

Energies

Energy Value Units
SCF Done: -677.458695634 Eh
Zero-point correction 0.362409 Eh
Thermal correction to Energy 0.381460 Eh
Thermal correction to Enthalpy 0.382404 Eh
Thermal correction to Gibbs Free Energy 0.313352 Eh
Sum of electronic and zero-point Energies -677.096287 Eh
Sum of electronic and thermal Energies -677.077236 Eh
Sum of electronic and thermal Enthalpies -677.076291 Eh
Sum of electronic and thermal Free Energies -677.145344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2111 2.3194 -0.1337 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2168 -102.2507 -100.1013 7.9079 -3.2295 4.5571

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