GENERAL INFO

Title: 000223218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O3
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: -998.475889550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3399 0.6997 -2.1634 4.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7411 -130.3562 -131.2247 -17.9287 6.6999 -2.6033

JOB |

Energies

Energy Value Units
SCF Done: -998.475937712 Eh
Zero-point correction 0.425963 Eh
Thermal correction to Energy 0.450969 Eh
Thermal correction to Enthalpy 0.451913 Eh
Thermal correction to Gibbs Free Energy 0.369022 Eh
Sum of electronic and zero-point Energies -998.049975 Eh
Sum of electronic and thermal Energies -998.024968 Eh
Sum of electronic and thermal Enthalpies -998.024024 Eh
Sum of electronic and thermal Free Energies -998.106916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3298 -1.1897 1.9542 4.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7206 -127.7999 -132.5946 19.9942 -2.8132 -2.1391

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