GENERAL INFO

Title: 000037030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23451
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: -753.627732321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7130 0.7215 1.5720 2.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1142 -105.0170 -108.6832 -0.7327 4.3069 1.1887

JOB |

Energies

Energy Value Units
SCF Done: -753.627690386 Eh
Zero-point correction 0.376962 Eh
Thermal correction to Energy 0.395513 Eh
Thermal correction to Enthalpy 0.396458 Eh
Thermal correction to Gibbs Free Energy 0.329964 Eh
Sum of electronic and zero-point Energies -753.250729 Eh
Sum of electronic and thermal Energies -753.232177 Eh
Sum of electronic and thermal Enthalpies -753.231233 Eh
Sum of electronic and thermal Free Energies -753.297727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6681 -0.7912 -1.5867 2.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5410 -105.0080 -109.0212 0.5148 -4.1849 0.9434

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