GENERAL INFO

Title: 000052890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 2 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: -812.500760619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 -2.3491 -0.0263 2.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6416 -121.2257 -121.7573 -11.0481 -1.2364 -8.8337

JOB |

Energies

Energy Value Units
SCF Done: -812.500755692 Eh
Zero-point correction 0.456090 Eh
Thermal correction to Energy 0.480500 Eh
Thermal correction to Enthalpy 0.481444 Eh
Thermal correction to Gibbs Free Energy 0.398092 Eh
Sum of electronic and zero-point Energies -812.044665 Eh
Sum of electronic and thermal Energies -812.020256 Eh
Sum of electronic and thermal Enthalpies -812.019312 Eh
Sum of electronic and thermal Free Energies -812.102664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9833 2.3683 0.0384 2.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8860 -120.8011 -121.8375 11.4507 1.4664 -8.8063

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