GENERAL INFO

Title: 000230617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.271911000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0656 0.7311 -0.0003 0.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7184 -103.1800 -99.1716 5.4795 -3.0169 -0.8358

JOB |

Energies

Energy Value Units
SCF Done: -750.271851509 Eh
Zero-point correction 0.324760 Eh
Thermal correction to Energy 0.341828 Eh
Thermal correction to Enthalpy 0.342772 Eh
Thermal correction to Gibbs Free Energy 0.280426 Eh
Sum of electronic and zero-point Energies -749.947092 Eh
Sum of electronic and thermal Energies -749.930024 Eh
Sum of electronic and thermal Enthalpies -749.929079 Eh
Sum of electronic and thermal Free Energies -749.991426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 -0.7271 0.0918 0.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4846 -103.4950 -99.0380 -4.8022 3.6613 -0.2483

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