GENERAL INFO

Title: 000214796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127778
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: -880.731747036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6134 2.5760 -3.4926 7.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8068 -110.1458 -115.7354 8.4395 -13.6173 2.8302

JOB |

Energies

Energy Value Units
SCF Done: -880.731722225 Eh
Zero-point correction 0.343391 Eh
Thermal correction to Energy 0.364092 Eh
Thermal correction to Enthalpy 0.365036 Eh
Thermal correction to Gibbs Free Energy 0.292410 Eh
Sum of electronic and zero-point Energies -880.388332 Eh
Sum of electronic and thermal Energies -880.367631 Eh
Sum of electronic and thermal Enthalpies -880.366687 Eh
Sum of electronic and thermal Free Energies -880.439312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5467 3.2383 3.0160 7.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9042 -114.0745 -110.8699 12.1080 8.6172 -2.8458

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