GENERAL INFO

Title: 000109894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84907
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: -757.199494882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9442 -4.6561 1.0060 4.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5208 -121.5457 -114.9563 37.1484 -10.3198 3.1593

JOB |

Energies

Energy Value Units
SCF Done: -757.199477784 Eh
Zero-point correction 0.439068 Eh
Thermal correction to Energy 0.462090 Eh
Thermal correction to Enthalpy 0.463035 Eh
Thermal correction to Gibbs Free Energy 0.382137 Eh
Sum of electronic and zero-point Energies -756.760410 Eh
Sum of electronic and thermal Energies -756.737387 Eh
Sum of electronic and thermal Enthalpies -756.736443 Eh
Sum of electronic and thermal Free Energies -756.817341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9108 -4.7498 0.4407 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4688 -123.1492 -114.2047 39.3496 -5.8505 1.9753

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