GENERAL INFO

Title: 000026223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17113
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: -828.791100270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0141 4.2022 -0.2042 5.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1755 -116.3685 -119.0120 -5.5005 -0.4911 3.0173

JOB |

Energies

Energy Value Units
SCF Done: -828.791065283 Eh
Zero-point correction 0.377628 Eh
Thermal correction to Energy 0.399911 Eh
Thermal correction to Enthalpy 0.400855 Eh
Thermal correction to Gibbs Free Energy 0.323026 Eh
Sum of electronic and zero-point Energies -828.413437 Eh
Sum of electronic and thermal Energies -828.391154 Eh
Sum of electronic and thermal Enthalpies -828.390210 Eh
Sum of electronic and thermal Free Energies -828.468040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8087 -4.3083 0.5755 5.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6612 -114.5502 -119.2607 8.3968 -1.2815 1.8871

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