GENERAL INFO

Title: 000223619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O3
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: -880.713873540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7345 5.8018 -0.0079 5.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4184 -96.3101 -113.1403 2.1868 3.8611 -1.3838

JOB |

Energies

Energy Value Units
SCF Done: -880.713901579 Eh
Zero-point correction 0.341832 Eh
Thermal correction to Energy 0.362773 Eh
Thermal correction to Enthalpy 0.363717 Eh
Thermal correction to Gibbs Free Energy 0.291746 Eh
Sum of electronic and zero-point Energies -880.372069 Eh
Sum of electronic and thermal Energies -880.351129 Eh
Sum of electronic and thermal Enthalpies -880.350185 Eh
Sum of electronic and thermal Free Energies -880.422156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4133 -5.3072 -0.4572 5.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3124 -96.6068 -113.5759 1.7210 -3.7272 0.9969

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