GENERAL INFO

Title: 000122334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1
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: -714.388397308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8563 0.5302 1.0468 1.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1998 -99.5272 -108.3111 0.3241 0.3722 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -714.388413313 Eh
Zero-point correction 0.348972 Eh
Thermal correction to Energy 0.366832 Eh
Thermal correction to Enthalpy 0.367776 Eh
Thermal correction to Gibbs Free Energy 0.303312 Eh
Sum of electronic and zero-point Energies -714.039441 Eh
Sum of electronic and thermal Energies -714.021582 Eh
Sum of electronic and thermal Enthalpies -714.020637 Eh
Sum of electronic and thermal Free Energies -714.085101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9153 -0.4692 -1.0258 1.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8901 -99.6139 -108.5173 0.4263 0.2802 0.0198

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