GENERAL INFO

Title: 000172267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -753.641609960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9566 0.2620 -0.8284 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9552 -112.6960 -110.6908 -0.0506 2.7178 -1.1709

JOB |

Energies

Energy Value Units
SCF Done: -753.641556542 Eh
Zero-point correction 0.376066 Eh
Thermal correction to Energy 0.395399 Eh
Thermal correction to Enthalpy 0.396343 Eh
Thermal correction to Gibbs Free Energy 0.327147 Eh
Sum of electronic and zero-point Energies -753.265490 Eh
Sum of electronic and thermal Energies -753.246157 Eh
Sum of electronic and thermal Enthalpies -753.245213 Eh
Sum of electronic and thermal Free Energies -753.314409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9472 0.1517 0.8656 1.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6728 -112.9758 -110.4664 -0.6395 2.4781 0.7935

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