GENERAL INFO

Title: 000257224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158407
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: -728.023317225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6394 -0.3516 -0.7653 2.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1757 -97.0399 -109.8619 3.0009 -13.1276 -0.3483

JOB |

Energies

Energy Value Units
SCF Done: -728.023338046 Eh
Zero-point correction 0.289363 Eh
Thermal correction to Energy 0.307097 Eh
Thermal correction to Enthalpy 0.308041 Eh
Thermal correction to Gibbs Free Energy 0.243926 Eh
Sum of electronic and zero-point Energies -727.733975 Eh
Sum of electronic and thermal Energies -727.716241 Eh
Sum of electronic and thermal Enthalpies -727.715297 Eh
Sum of electronic and thermal Free Energies -727.779412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6361 0.1963 -0.8311 2.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2852 -98.2221 -109.0363 6.6248 11.7867 -3.4912

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