GENERAL INFO

Title: 000015004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 5
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: -1131.52516027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4364 -4.1382 0.0625 4.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2501 -147.3881 -142.8032 -21.4950 12.4244 2.2075

JOB |

Energies

Energy Value Units
SCF Done: -1131.52516220 Eh
Zero-point correction 0.423000 Eh
Thermal correction to Energy 0.450652 Eh
Thermal correction to Enthalpy 0.451596 Eh
Thermal correction to Gibbs Free Energy 0.357594 Eh
Sum of electronic and zero-point Energies -1131.102162 Eh
Sum of electronic and thermal Energies -1131.074510 Eh
Sum of electronic and thermal Enthalpies -1131.073566 Eh
Sum of electronic and thermal Free Energies -1131.167568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5560 -3.2489 2.4458 4.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6850 -148.1734 -143.6799 24.6248 -1.7817 3.9856

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