GENERAL INFO

Title: 000218361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O
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: -728.051460688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3100 1.8038 0.1605 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1159 -99.3978 -103.4923 0.3395 0.5267 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -728.051453735 Eh
Zero-point correction 0.294829 Eh
Thermal correction to Energy 0.310388 Eh
Thermal correction to Enthalpy 0.311332 Eh
Thermal correction to Gibbs Free Energy 0.251336 Eh
Sum of electronic and zero-point Energies -727.756625 Eh
Sum of electronic and thermal Energies -727.741066 Eh
Sum of electronic and thermal Enthalpies -727.740122 Eh
Sum of electronic and thermal Free Energies -727.800118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3168 -1.8073 0.0967 1.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1120 -99.5078 -103.4829 0.2688 -0.3943 0.0388

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