GENERAL INFO

Title: 000054188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -825.440196018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4401 0.1564 -0.3564 2.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0346 -86.6875 -109.1653 -8.8600 0.4499 -0.1186

JOB |

Energies

Energy Value Units
SCF Done: -825.440201171 Eh
Zero-point correction 0.325970 Eh
Thermal correction to Energy 0.346025 Eh
Thermal correction to Enthalpy 0.346969 Eh
Thermal correction to Gibbs Free Energy 0.275666 Eh
Sum of electronic and zero-point Energies -825.114231 Eh
Sum of electronic and thermal Energies -825.094176 Eh
Sum of electronic and thermal Enthalpies -825.093232 Eh
Sum of electronic and thermal Free Energies -825.164535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4327 -0.1073 0.4218 2.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3376 -88.8330 -109.1311 11.6172 0.6333 1.0832

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