GENERAL INFO

Title: 000058371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -757.210334336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1272 -0.8018 -0.3594 0.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6173 -113.0490 -115.9473 -2.5224 2.2317 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -757.210374844 Eh
Zero-point correction 0.445351 Eh
Thermal correction to Energy 0.465291 Eh
Thermal correction to Enthalpy 0.466235 Eh
Thermal correction to Gibbs Free Energy 0.396188 Eh
Sum of electronic and zero-point Energies -756.765024 Eh
Sum of electronic and thermal Energies -756.745084 Eh
Sum of electronic and thermal Enthalpies -756.744140 Eh
Sum of electronic and thermal Free Energies -756.814187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1969 -0.7870 -0.3604 0.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8366 -112.7265 -116.1058 -2.8207 1.9512 -0.0725

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