GENERAL INFO

Title: 000018390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 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: -864.189939234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3683 0.7272 2.6945 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1554 -119.3639 -127.1572 -7.2145 4.0438 -1.4374

JOB |

Energies

Energy Value Units
SCF Done: -864.189848531 Eh
Zero-point correction 0.407027 Eh
Thermal correction to Energy 0.429669 Eh
Thermal correction to Enthalpy 0.430614 Eh
Thermal correction to Gibbs Free Energy 0.353464 Eh
Sum of electronic and zero-point Energies -863.782821 Eh
Sum of electronic and thermal Energies -863.760179 Eh
Sum of electronic and thermal Enthalpies -863.759235 Eh
Sum of electronic and thermal Free Energies -863.836384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1855 -0.9752 -2.7033 3.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7241 -117.1193 -127.3815 8.1769 -3.1635 -1.8790

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