GENERAL INFO

Title: 000098098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 4
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: -1017.13930402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6937 0.2921 -0.3082 0.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9707 -131.7139 -129.6244 -4.1207 -12.3022 -0.9007

JOB |

Energies

Energy Value Units
SCF Done: -1017.13930448 Eh
Zero-point correction 0.391436 Eh
Thermal correction to Energy 0.416342 Eh
Thermal correction to Enthalpy 0.417286 Eh
Thermal correction to Gibbs Free Energy 0.329044 Eh
Sum of electronic and zero-point Energies -1016.747869 Eh
Sum of electronic and thermal Energies -1016.722963 Eh
Sum of electronic and thermal Enthalpies -1016.722019 Eh
Sum of electronic and thermal Free Energies -1016.810260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 0.2690 0.3499 0.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7735 -131.8316 -130.5644 4.3950 -11.3461 1.2569

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