GENERAL INFO

Title: 000076388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -758.443529204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2430 -3.7998 0.0020 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9510 -120.5154 -114.0071 25.2242 -0.0423 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -758.443530188 Eh
Zero-point correction 0.462539 Eh
Thermal correction to Energy 0.486948 Eh
Thermal correction to Enthalpy 0.487892 Eh
Thermal correction to Gibbs Free Energy 0.404447 Eh
Sum of electronic and zero-point Energies -757.980991 Eh
Sum of electronic and thermal Energies -757.956582 Eh
Sum of electronic and thermal Enthalpies -757.955638 Eh
Sum of electronic and thermal Free Energies -758.039083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2580 3.7949 0.0117 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5153 -120.9003 -114.0069 25.4604 0.1155 0.0035

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