GENERAL INFO

Title: 000048731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 3
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: -881.986040266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1179 1.2676 -0.3559 1.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9227 -124.1811 -125.2169 -4.7627 2.2001 -1.1631

JOB |

Energies

Energy Value Units
SCF Done: -881.985901306 Eh
Zero-point correction 0.366662 Eh
Thermal correction to Energy 0.388193 Eh
Thermal correction to Enthalpy 0.389137 Eh
Thermal correction to Gibbs Free Energy 0.315081 Eh
Sum of electronic and zero-point Energies -881.619240 Eh
Sum of electronic and thermal Energies -881.597709 Eh
Sum of electronic and thermal Enthalpies -881.596764 Eh
Sum of electronic and thermal Free Energies -881.670821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3505 1.2468 -0.2645 1.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3448 -125.3525 -125.6495 -2.8682 0.6154 -0.3845

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