GENERAL INFO

Title: 000030279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20921
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: -828.757844113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3233 -1.4582 1.9158 2.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2044 -104.4595 -119.3176 8.1631 1.2668 -1.5645

JOB |

Energies

Energy Value Units
SCF Done: -828.757854539 Eh
Zero-point correction 0.377542 Eh
Thermal correction to Energy 0.399224 Eh
Thermal correction to Enthalpy 0.400168 Eh
Thermal correction to Gibbs Free Energy 0.323504 Eh
Sum of electronic and zero-point Energies -828.380312 Eh
Sum of electronic and thermal Energies -828.358631 Eh
Sum of electronic and thermal Enthalpies -828.357687 Eh
Sum of electronic and thermal Free Energies -828.434350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3557 1.4267 1.9169 2.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6420 -105.1659 -119.7340 -7.6548 1.6858 1.4729

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