GENERAL INFO

Title: 000046608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31017
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: -804.730907306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6167 -0.8296 -1.1331 4.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2849 -90.3533 -91.6679 -4.0318 -4.7528 5.8985

JOB |

Energies

Energy Value Units
SCF Done: -804.730794659 Eh
Zero-point correction 0.329753 Eh
Thermal correction to Energy 0.349486 Eh
Thermal correction to Enthalpy 0.350430 Eh
Thermal correction to Gibbs Free Energy 0.280617 Eh
Sum of electronic and zero-point Energies -804.401042 Eh
Sum of electronic and thermal Energies -804.381308 Eh
Sum of electronic and thermal Enthalpies -804.380364 Eh
Sum of electronic and thermal Free Energies -804.450177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3558 -1.1711 -1.1388 4.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2931 -85.1422 -95.2191 -7.9213 -7.4272 3.8242

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