GENERAL INFO

Title: 000040648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -1018.30077728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8793 -0.2322 0.7618 3.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7791 -120.1677 -136.8422 -9.8310 -3.9538 -6.2338

JOB |

Energies

Energy Value Units
SCF Done: -1018.30069580 Eh
Zero-point correction 0.411048 Eh
Thermal correction to Energy 0.437375 Eh
Thermal correction to Enthalpy 0.438319 Eh
Thermal correction to Gibbs Free Energy 0.352321 Eh
Sum of electronic and zero-point Energies -1017.889648 Eh
Sum of electronic and thermal Energies -1017.863321 Eh
Sum of electronic and thermal Enthalpies -1017.862377 Eh
Sum of electronic and thermal Free Energies -1017.948374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8928 0.1108 0.7221 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0172 -121.7753 -136.8904 -9.3850 -3.7415 -6.2845

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