GENERAL INFO

Title: 000132564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 1
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: -728.041498637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2983 0.1351 0.1605 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2582 -87.2759 -103.4770 -7.4893 2.8567 1.4631

JOB |

Energies

Energy Value Units
SCF Done: -728.041494597 Eh
Zero-point correction 0.294616 Eh
Thermal correction to Energy 0.310698 Eh
Thermal correction to Enthalpy 0.311642 Eh
Thermal correction to Gibbs Free Energy 0.251225 Eh
Sum of electronic and zero-point Energies -727.746878 Eh
Sum of electronic and thermal Energies -727.730796 Eh
Sum of electronic and thermal Enthalpies -727.729852 Eh
Sum of electronic and thermal Free Energies -727.790270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2968 0.1829 -0.1434 3.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3344 -87.5181 -103.5159 7.8153 2.7373 -1.4879

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