GENERAL INFO

Title: 000002405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -1058.72162564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2268 -1.8318 2.1471 3.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7184 -130.2580 -140.9231 -9.3530 -1.4987 10.1845

JOB |

Energies

Energy Value Units
SCF Done: -1058.72157237 Eh
Zero-point correction 0.462427 Eh
Thermal correction to Energy 0.488108 Eh
Thermal correction to Enthalpy 0.489052 Eh
Thermal correction to Gibbs Free Energy 0.403673 Eh
Sum of electronic and zero-point Energies -1058.259145 Eh
Sum of electronic and thermal Energies -1058.233465 Eh
Sum of electronic and thermal Enthalpies -1058.232521 Eh
Sum of electronic and thermal Free Energies -1058.317899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5761 1.6612 -2.0552 3.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7248 -133.0909 -140.3021 4.9476 4.6515 10.6355

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