GENERAL INFO

Title: 000178001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: -872.816710980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3134 -3.3993 1.1813 5.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9375 -121.7995 -127.7230 -24.8787 7.1786 6.2693

JOB |

Energies

Energy Value Units
SCF Done: -872.816635792 Eh
Zero-point correction 0.494185 Eh
Thermal correction to Energy 0.519981 Eh
Thermal correction to Enthalpy 0.520925 Eh
Thermal correction to Gibbs Free Energy 0.433833 Eh
Sum of electronic and zero-point Energies -872.322451 Eh
Sum of electronic and thermal Energies -872.296655 Eh
Sum of electronic and thermal Enthalpies -872.295710 Eh
Sum of electronic and thermal Free Energies -872.382802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4687 3.3176 -0.7653 5.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8373 -121.1595 -126.1831 23.4630 -4.6150 6.6780

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