GENERAL INFO

Title: 000285044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179424
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: -728.034685539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4866 3.0901 -0.1672 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9771 -104.2053 -102.1957 3.8029 1.6321 -3.0419

JOB |

Energies

Energy Value Units
SCF Done: -728.034715851 Eh
Zero-point correction 0.294260 Eh
Thermal correction to Energy 0.309416 Eh
Thermal correction to Enthalpy 0.310361 Eh
Thermal correction to Gibbs Free Energy 0.250870 Eh
Sum of electronic and zero-point Energies -727.740455 Eh
Sum of electronic and thermal Energies -727.725299 Eh
Sum of electronic and thermal Enthalpies -727.724355 Eh
Sum of electronic and thermal Free Energies -727.783846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4629 -3.1111 -0.1169 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5300 -104.2640 -102.0885 3.8366 -0.4573 3.2250

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