GENERAL INFO

Title: 000056564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2
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: -828.748768720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0001 0.4573 -2.2332 3.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2892 -109.3617 -116.7792 5.9258 6.8667 -5.8651

JOB |

Energies

Energy Value Units
SCF Done: -828.748690223 Eh
Zero-point correction 0.382355 Eh
Thermal correction to Energy 0.401552 Eh
Thermal correction to Enthalpy 0.402496 Eh
Thermal correction to Gibbs Free Energy 0.332118 Eh
Sum of electronic and zero-point Energies -828.366335 Eh
Sum of electronic and thermal Energies -828.347138 Eh
Sum of electronic and thermal Enthalpies -828.346194 Eh
Sum of electronic and thermal Free Energies -828.416572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0583 -0.4967 -2.1434 3.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5485 -109.0548 -117.5945 5.3126 -7.4199 5.2372

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