GENERAL INFO

Title: 000145901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -752.437931237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2691 1.1134 0.4525 2.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8924 -102.1040 -111.0860 1.2608 0.4317 -6.7268

JOB |

Energies

Energy Value Units
SCF Done: -752.437782000 Eh
Zero-point correction 0.356591 Eh
Thermal correction to Energy 0.373377 Eh
Thermal correction to Enthalpy 0.374321 Eh
Thermal correction to Gibbs Free Energy 0.313598 Eh
Sum of electronic and zero-point Energies -752.081191 Eh
Sum of electronic and thermal Energies -752.064405 Eh
Sum of electronic and thermal Enthalpies -752.063461 Eh
Sum of electronic and thermal Free Energies -752.124184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2703 -0.9953 -0.6706 2.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4319 -99.5400 -113.6861 -0.7429 -0.7333 -3.9154

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