GENERAL INFO

Title: 000090345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -998.453805433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4084 5.2661 -0.5049 5.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8679 -135.8199 -134.0998 9.3901 4.0245 3.4912

JOB |

Energies

Energy Value Units
SCF Done: -998.453781555 Eh
Zero-point correction 0.426927 Eh
Thermal correction to Energy 0.452169 Eh
Thermal correction to Enthalpy 0.453113 Eh
Thermal correction to Gibbs Free Energy 0.367290 Eh
Sum of electronic and zero-point Energies -998.026854 Eh
Sum of electronic and thermal Energies -998.001613 Eh
Sum of electronic and thermal Enthalpies -998.000669 Eh
Sum of electronic and thermal Free Energies -998.086491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5747 5.0353 1.3440 5.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5706 -138.1257 -132.3436 7.5754 7.0982 1.1455

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