GENERAL INFO

Title: 000061120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -863.488371932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 -0.9249 1.2864 1.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2450 -113.8546 -107.9368 8.9927 -0.4547 -4.3000

JOB |

Energies

Energy Value Units
SCF Done: -863.488260003 Eh
Zero-point correction 0.334206 Eh
Thermal correction to Energy 0.353347 Eh
Thermal correction to Enthalpy 0.354291 Eh
Thermal correction to Gibbs Free Energy 0.285743 Eh
Sum of electronic and zero-point Energies -863.154054 Eh
Sum of electronic and thermal Energies -863.134913 Eh
Sum of electronic and thermal Enthalpies -863.133969 Eh
Sum of electronic and thermal Free Energies -863.202517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1503 -1.0982 1.1478 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7630 -118.1205 -109.1879 6.3188 -1.0359 -5.1896

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