GENERAL INFO

Title: 000101611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -868.037104836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4518 0.0346 -2.1529 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9045 -118.0395 -123.9891 2.1554 -0.0411 0.3376

JOB |

Energies

Energy Value Units
SCF Done: -868.037047715 Eh
Zero-point correction 0.406440 Eh
Thermal correction to Energy 0.429419 Eh
Thermal correction to Enthalpy 0.430363 Eh
Thermal correction to Gibbs Free Energy 0.349693 Eh
Sum of electronic and zero-point Energies -867.630607 Eh
Sum of electronic and thermal Energies -867.607629 Eh
Sum of electronic and thermal Enthalpies -867.606685 Eh
Sum of electronic and thermal Free Energies -867.687354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3990 -0.4858 -2.1336 2.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6811 -117.5308 -123.7134 2.9300 -0.6524 -1.5947

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