GENERAL INFO

Title: 000057244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -768.483170997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2886 0.6169 1.3346 4.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1023 -107.3118 -102.1642 13.3537 -1.6980 -0.6126

JOB |

Energies

Energy Value Units
SCF Done: -768.483194802 Eh
Zero-point correction 0.343436 Eh
Thermal correction to Energy 0.361153 Eh
Thermal correction to Enthalpy 0.362097 Eh
Thermal correction to Gibbs Free Energy 0.296457 Eh
Sum of electronic and zero-point Energies -768.139759 Eh
Sum of electronic and thermal Energies -768.122042 Eh
Sum of electronic and thermal Enthalpies -768.121098 Eh
Sum of electronic and thermal Free Energies -768.186738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2426 -0.6996 -1.4368 4.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0240 -107.6642 -102.1270 -13.3634 1.2054 -0.8148

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