GENERAL INFO

Title: 000051840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34292
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: -828.788295805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3904 0.1438 1.8322 1.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8146 -109.9379 -119.8071 2.0859 1.8920 -2.7927

JOB |

Energies

Energy Value Units
SCF Done: -828.788289152 Eh
Zero-point correction 0.378577 Eh
Thermal correction to Energy 0.400011 Eh
Thermal correction to Enthalpy 0.400955 Eh
Thermal correction to Gibbs Free Energy 0.324675 Eh
Sum of electronic and zero-point Energies -828.409712 Eh
Sum of electronic and thermal Energies -828.388278 Eh
Sum of electronic and thermal Enthalpies -828.387334 Eh
Sum of electronic and thermal Free Energies -828.463614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4070 0.1990 1.8237 1.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4683 -110.5309 -119.8524 1.9657 2.0891 -3.0909

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