GENERAL INFO

Title: 000256638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO7
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: -1283.07084627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6001 -1.3460 -3.3124 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1802 -143.4198 -166.0914 15.3250 -2.5409 -13.6227

JOB |

Energies

Energy Value Units
SCF Done: -1283.07080636 Eh
Zero-point correction 0.453805 Eh
Thermal correction to Energy 0.484353 Eh
Thermal correction to Enthalpy 0.485297 Eh
Thermal correction to Gibbs Free Energy 0.387404 Eh
Sum of electronic and zero-point Energies -1282.617001 Eh
Sum of electronic and thermal Energies -1282.586453 Eh
Sum of electronic and thermal Enthalpies -1282.585509 Eh
Sum of electronic and thermal Free Energies -1282.683402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5747 1.3885 3.2993 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3361 -145.8919 -166.0710 -15.2462 2.2812 -14.0010

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