GENERAL INFO

Title: 000227170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO4
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: -982.677005721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9045 0.9816 1.5140 2.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7727 -120.0622 -131.3497 1.9211 5.1591 -1.8053

JOB |

Energies

Energy Value Units
SCF Done: -982.676954226 Eh
Zero-point correction 0.451588 Eh
Thermal correction to Energy 0.478040 Eh
Thermal correction to Enthalpy 0.478984 Eh
Thermal correction to Gibbs Free Energy 0.388123 Eh
Sum of electronic and zero-point Energies -982.225366 Eh
Sum of electronic and thermal Energies -982.198915 Eh
Sum of electronic and thermal Enthalpies -982.197970 Eh
Sum of electronic and thermal Free Energies -982.288832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8833 1.0502 1.4942 2.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5699 -120.0099 -131.2661 2.1644 5.2660 -1.9334

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