GENERAL INFO

Title: 000095103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61313
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: -757.231584409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4377 -0.3871 -0.9446 1.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2291 -113.2428 -117.6666 -3.4273 -7.1564 0.8514

JOB |

Energies

Energy Value Units
SCF Done: -757.231506498 Eh
Zero-point correction 0.439709 Eh
Thermal correction to Energy 0.461897 Eh
Thermal correction to Enthalpy 0.462842 Eh
Thermal correction to Gibbs Free Energy 0.383094 Eh
Sum of electronic and zero-point Energies -756.791797 Eh
Sum of electronic and thermal Energies -756.769609 Eh
Sum of electronic and thermal Enthalpies -756.768665 Eh
Sum of electronic and thermal Free Energies -756.848412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4386 0.5793 0.8400 1.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0761 -113.2747 -117.7079 4.8733 6.4481 -0.2587

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