GENERAL INFO

Title: 000015227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1248.04971840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3326 -2.6867 -1.4661 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0986 -165.9941 -157.2088 2.7763 2.8234 0.9556

JOB |

Energies

Energy Value Units
SCF Done: -1248.04964660 Eh
Zero-point correction 0.489145 Eh
Thermal correction to Energy 0.517181 Eh
Thermal correction to Enthalpy 0.518126 Eh
Thermal correction to Gibbs Free Energy 0.428570 Eh
Sum of electronic and zero-point Energies -1247.560502 Eh
Sum of electronic and thermal Energies -1247.532465 Eh
Sum of electronic and thermal Enthalpies -1247.531521 Eh
Sum of electronic and thermal Free Energies -1247.621076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4152 1.9020 2.3500 3.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8300 -165.7832 -158.2364 -0.1189 -3.3040 -2.8136

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