GENERAL INFO

Title: 000237840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2
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: -803.238739791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9263 -0.7665 -1.7687 3.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7986 -114.9605 -99.9121 6.5839 -0.8831 -3.7925

JOB |

Energies

Energy Value Units
SCF Done: -803.238815685 Eh
Zero-point correction 0.296681 Eh
Thermal correction to Energy 0.314383 Eh
Thermal correction to Enthalpy 0.315327 Eh
Thermal correction to Gibbs Free Energy 0.249890 Eh
Sum of electronic and zero-point Energies -802.942134 Eh
Sum of electronic and thermal Energies -802.924433 Eh
Sum of electronic and thermal Enthalpies -802.923489 Eh
Sum of electronic and thermal Free Energies -802.988925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6299 2.8371 1.9583 3.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1386 -106.1660 -99.9168 0.8405 0.2728 -3.3025

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