GENERAL INFO

Title: 000045612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31738
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: -1017.10508327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2959 -1.5306 -0.2581 2.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8635 -126.5470 -129.4168 2.4530 6.4764 0.8623

JOB |

Energies

Energy Value Units
SCF Done: -1017.10496644 Eh
Zero-point correction 0.393617 Eh
Thermal correction to Energy 0.417043 Eh
Thermal correction to Enthalpy 0.417987 Eh
Thermal correction to Gibbs Free Energy 0.336374 Eh
Sum of electronic and zero-point Energies -1016.711349 Eh
Sum of electronic and thermal Energies -1016.687924 Eh
Sum of electronic and thermal Enthalpies -1016.686980 Eh
Sum of electronic and thermal Free Energies -1016.768592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3411 -1.5099 0.0880 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0279 -126.3103 -129.4371 3.5909 5.7035 -0.2710

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