GENERAL INFO

Title: 000056482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36438
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: -864.687062453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7600 1.7533 0.9058 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0433 -121.1870 -115.9947 7.0511 4.9819 -1.9048

JOB |

Energies

Energy Value Units
SCF Done: -864.687068469 Eh
Zero-point correction 0.355233 Eh
Thermal correction to Energy 0.376686 Eh
Thermal correction to Enthalpy 0.377630 Eh
Thermal correction to Gibbs Free Energy 0.301212 Eh
Sum of electronic and zero-point Energies -864.331835 Eh
Sum of electronic and thermal Energies -864.310383 Eh
Sum of electronic and thermal Enthalpies -864.309439 Eh
Sum of electronic and thermal Free Energies -864.385856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7518 -1.7826 0.8632 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3259 -121.5319 -115.8506 7.2450 -3.5854 1.6989

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