GENERAL INFO

Title: 000058378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -715.626209738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1438 2.6613 2.9386 4.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3050 -113.4115 -102.7336 6.4614 7.9154 -8.2177

JOB |

Energies

Energy Value Units
SCF Done: -715.626251306 Eh
Zero-point correction 0.375685 Eh
Thermal correction to Energy 0.391794 Eh
Thermal correction to Enthalpy 0.392738 Eh
Thermal correction to Gibbs Free Energy 0.332315 Eh
Sum of electronic and zero-point Energies -715.250567 Eh
Sum of electronic and thermal Energies -715.234458 Eh
Sum of electronic and thermal Enthalpies -715.233513 Eh
Sum of electronic and thermal Free Energies -715.293937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9850 -2.7731 2.8917 4.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4837 -114.6433 -102.4762 6.1089 -7.2064 8.5872

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