GENERAL INFO

Title: 000125671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -750.254271302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2071 0.9959 -0.9202 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4921 -90.8450 -107.1164 1.3660 2.5838 0.7090

JOB |

Energies

Energy Value Units
SCF Done: -750.254260223 Eh
Zero-point correction 0.324220 Eh
Thermal correction to Energy 0.341864 Eh
Thermal correction to Enthalpy 0.342808 Eh
Thermal correction to Gibbs Free Energy 0.279211 Eh
Sum of electronic and zero-point Energies -749.930040 Eh
Sum of electronic and thermal Energies -749.912397 Eh
Sum of electronic and thermal Enthalpies -749.911452 Eh
Sum of electronic and thermal Free Energies -749.975050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2278 0.9298 0.9386 2.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6252 -90.6841 -107.1055 -1.8219 2.6024 0.1287

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