GENERAL INFO

Title: 000047043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -804.728077130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5650 -1.3282 2.4751 8.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0214 -96.1006 -93.8762 -3.7166 -1.9920 -1.1872

JOB |

Energies

Energy Value Units
SCF Done: -804.728087917 Eh
Zero-point correction 0.329851 Eh
Thermal correction to Energy 0.349535 Eh
Thermal correction to Enthalpy 0.350480 Eh
Thermal correction to Gibbs Free Energy 0.280973 Eh
Sum of electronic and zero-point Energies -804.398236 Eh
Sum of electronic and thermal Energies -804.378552 Eh
Sum of electronic and thermal Enthalpies -804.377608 Eh
Sum of electronic and thermal Free Energies -804.447115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6833 -2.7115 -0.1349 8.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0301 -93.1887 -95.5104 2.0063 -9.2676 -1.1050

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