GENERAL INFO

Title: 000054189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.170686390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7117 -1.7649 3.7435 4.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7502 -127.9430 -129.1798 -2.0513 4.7674 -0.7087

JOB |

Energies

Energy Value Units
SCF Done: -943.170672442 Eh
Zero-point correction 0.410078 Eh
Thermal correction to Energy 0.434344 Eh
Thermal correction to Enthalpy 0.435288 Eh
Thermal correction to Gibbs Free Energy 0.350719 Eh
Sum of electronic and zero-point Energies -942.760594 Eh
Sum of electronic and thermal Energies -942.736329 Eh
Sum of electronic and thermal Enthalpies -942.735385 Eh
Sum of electronic and thermal Free Energies -942.819953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7438 -3.9614 1.1512 4.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6161 -126.7085 -129.7775 -6.0876 0.8887 1.7225

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