GENERAL INFO

Title: 000055365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37174
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: -1018.33012567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2791 1.4271 2.1453 4.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4072 -133.9292 -140.9618 12.8311 19.1349 -6.7124

JOB |

Energies

Energy Value Units
SCF Done: -1018.33001958 Eh
Zero-point correction 0.415321 Eh
Thermal correction to Energy 0.438578 Eh
Thermal correction to Enthalpy 0.439522 Eh
Thermal correction to Gibbs Free Energy 0.360557 Eh
Sum of electronic and zero-point Energies -1017.914699 Eh
Sum of electronic and thermal Energies -1017.891442 Eh
Sum of electronic and thermal Enthalpies -1017.890497 Eh
Sum of electronic and thermal Free Energies -1017.969462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2457 -2.4779 0.8490 4.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7179 -142.8527 -131.5673 -21.1645 7.7376 4.6232

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