GENERAL INFO

Title: 000030254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -902.702060048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4193 -2.6525 1.2299 5.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6377 -103.5232 -122.4568 9.2229 -8.0834 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -902.702031783 Eh
Zero-point correction 0.362677 Eh
Thermal correction to Energy 0.382911 Eh
Thermal correction to Enthalpy 0.383855 Eh
Thermal correction to Gibbs Free Energy 0.311191 Eh
Sum of electronic and zero-point Energies -902.339355 Eh
Sum of electronic and thermal Energies -902.319121 Eh
Sum of electronic and thermal Enthalpies -902.318177 Eh
Sum of electronic and thermal Free Energies -902.390841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7610 -4.2655 1.5056 5.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1613 -113.8543 -120.5857 11.3894 -9.0627 0.3692

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