GENERAL INFO

Title: 000073764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -758.401805922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9281 1.5556 -0.2050 1.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6785 -117.8074 -111.8613 -11.1969 3.1566 -1.1978

JOB |

Energies

Energy Value Units
SCF Done: -758.401820607 Eh
Zero-point correction 0.465710 Eh
Thermal correction to Energy 0.487810 Eh
Thermal correction to Enthalpy 0.488754 Eh
Thermal correction to Gibbs Free Energy 0.410921 Eh
Sum of electronic and zero-point Energies -757.936111 Eh
Sum of electronic and thermal Energies -757.914011 Eh
Sum of electronic and thermal Enthalpies -757.913067 Eh
Sum of electronic and thermal Free Energies -757.990900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9237 -1.5462 -0.2806 1.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7913 -117.9666 -111.7412 -11.2066 -3.7001 0.9138

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