GENERAL INFO

Title: 000097030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -864.705141840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4245 0.6102 -1.0995 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2606 -101.6204 -120.7968 -2.4159 -6.5087 -11.9486

JOB |

Energies

Energy Value Units
SCF Done: -864.705127716 Eh
Zero-point correction 0.355554 Eh
Thermal correction to Energy 0.375950 Eh
Thermal correction to Enthalpy 0.376895 Eh
Thermal correction to Gibbs Free Energy 0.303886 Eh
Sum of electronic and zero-point Energies -864.349574 Eh
Sum of electronic and thermal Energies -864.329177 Eh
Sum of electronic and thermal Enthalpies -864.328233 Eh
Sum of electronic and thermal Free Energies -864.401241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3882 -0.5518 -1.2034 2.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6320 -104.2308 -118.1918 -3.7579 5.3132 13.7041

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