GENERAL INFO

Title: 000002249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -880.723020530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3683 -1.0583 0.6063 7.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1836 -114.7545 -107.9392 -9.5951 -1.5710 -1.0589

JOB |

Energies

Energy Value Units
SCF Done: -880.723011235 Eh
Zero-point correction 0.343434 Eh
Thermal correction to Energy 0.364513 Eh
Thermal correction to Enthalpy 0.365457 Eh
Thermal correction to Gibbs Free Energy 0.289912 Eh
Sum of electronic and zero-point Energies -880.379577 Eh
Sum of electronic and thermal Energies -880.358498 Eh
Sum of electronic and thermal Enthalpies -880.357554 Eh
Sum of electronic and thermal Free Energies -880.433099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3618 1.2152 0.3341 7.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5868 -114.5746 -108.2044 -8.4989 2.4545 1.6740

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