GENERAL INFO

Title: 000045248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28330
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: -902.738542776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0140 0.4964 -2.8557 3.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5583 -112.1627 -124.9974 11.2843 -3.4446 3.1909

JOB |

Energies

Energy Value Units
SCF Done: -902.738556441 Eh
Zero-point correction 0.362875 Eh
Thermal correction to Energy 0.382910 Eh
Thermal correction to Enthalpy 0.383855 Eh
Thermal correction to Gibbs Free Energy 0.310153 Eh
Sum of electronic and zero-point Energies -902.375682 Eh
Sum of electronic and thermal Energies -902.355646 Eh
Sum of electronic and thermal Enthalpies -902.354702 Eh
Sum of electronic and thermal Free Energies -902.428403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9240 -0.6804 -2.8485 3.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9897 -112.2452 -124.2471 11.8637 3.7790 -3.4819

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