GENERAL INFO

Title: 000003924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.842773529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2335 0.6593 4.0218 11.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0484 -82.2069 -96.7930 -5.4541 7.3552 1.1854

JOB |

Energies

Energy Value Units
SCF Done: -730.842721380 Eh
Zero-point correction 0.349110 Eh
Thermal correction to Energy 0.368134 Eh
Thermal correction to Enthalpy 0.369078 Eh
Thermal correction to Gibbs Free Energy 0.300871 Eh
Sum of electronic and zero-point Energies -730.493612 Eh
Sum of electronic and thermal Energies -730.474587 Eh
Sum of electronic and thermal Enthalpies -730.473643 Eh
Sum of electronic and thermal Free Energies -730.541850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0641 1.9014 3.3147 9.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7608 -82.7085 -97.6987 -0.4039 3.3270 0.8614

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