GENERAL INFO

Title: 000200883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119879
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: -825.383072819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3002 -0.3261 1.0172 1.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7763 -108.9272 -95.0610 1.6258 8.2898 1.6684

JOB |

Energies

Energy Value Units
SCF Done: -825.383085777 Eh
Zero-point correction 0.328352 Eh
Thermal correction to Energy 0.347059 Eh
Thermal correction to Enthalpy 0.348003 Eh
Thermal correction to Gibbs Free Energy 0.279324 Eh
Sum of electronic and zero-point Energies -825.054733 Eh
Sum of electronic and thermal Energies -825.036027 Eh
Sum of electronic and thermal Enthalpies -825.035083 Eh
Sum of electronic and thermal Free Energies -825.103761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9160 -1.2514 -0.6530 1.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9264 -101.2182 -108.7235 -8.8887 -0.4568 1.4349

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