GENERAL INFO

Title: 000048385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30433
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: -750.309480930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5043 -1.2815 0.3745 1.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8009 -106.1175 -102.3473 2.8210 3.4329 -5.1983

JOB |

Energies

Energy Value Units
SCF Done: -750.309563383 Eh
Zero-point correction 0.322086 Eh
Thermal correction to Energy 0.341702 Eh
Thermal correction to Enthalpy 0.342646 Eh
Thermal correction to Gibbs Free Energy 0.271945 Eh
Sum of electronic and zero-point Energies -749.987477 Eh
Sum of electronic and thermal Energies -749.967861 Eh
Sum of electronic and thermal Enthalpies -749.966917 Eh
Sum of electronic and thermal Free Energies -750.037618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5820 -1.2907 -0.1832 1.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3600 -103.7623 -103.8710 -3.4633 4.2263 5.4603

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