GENERAL INFO

Title: 000140082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 2
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: -829.902760034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0566 2.6390 1.8251 3.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7288 -109.0253 -117.3632 -5.3651 -7.0424 1.1114

JOB |

Energies

Energy Value Units
SCF Done: -829.902761079 Eh
Zero-point correction 0.402387 Eh
Thermal correction to Energy 0.423388 Eh
Thermal correction to Enthalpy 0.424332 Eh
Thermal correction to Gibbs Free Energy 0.349753 Eh
Sum of electronic and zero-point Energies -829.500374 Eh
Sum of electronic and thermal Energies -829.479374 Eh
Sum of electronic and thermal Enthalpies -829.478429 Eh
Sum of electronic and thermal Free Energies -829.553008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1036 2.7997 -1.5348 3.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1570 -108.7758 -117.2701 6.1173 -6.5374 -0.4316

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