GENERAL INFO

Title: 000077315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -755.990217404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0036 0.6318 0.2191 1.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6233 -109.8075 -111.2225 3.8466 1.0347 3.3139

JOB |

Energies

Energy Value Units
SCF Done: -755.990173897 Eh
Zero-point correction 0.425138 Eh
Thermal correction to Energy 0.443587 Eh
Thermal correction to Enthalpy 0.444531 Eh
Thermal correction to Gibbs Free Energy 0.376874 Eh
Sum of electronic and zero-point Energies -755.565036 Eh
Sum of electronic and thermal Energies -755.546587 Eh
Sum of electronic and thermal Enthalpies -755.545643 Eh
Sum of electronic and thermal Free Energies -755.613300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0194 -0.6296 -0.1446 1.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8778 -108.9280 -111.9178 -3.5888 -0.4820 3.1170

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