GENERAL INFO

Title: 000018026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 3
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: -865.840184615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6086 -1.7140 -0.9669 2.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0150 -110.1272 -115.8264 1.9443 -4.4552 -5.2175

JOB |

Energies

Energy Value Units
SCF Done: -865.840208996 Eh
Zero-point correction 0.374679 Eh
Thermal correction to Energy 0.396828 Eh
Thermal correction to Enthalpy 0.397772 Eh
Thermal correction to Gibbs Free Energy 0.324215 Eh
Sum of electronic and zero-point Energies -865.465530 Eh
Sum of electronic and thermal Energies -865.443381 Eh
Sum of electronic and thermal Enthalpies -865.442437 Eh
Sum of electronic and thermal Free Energies -865.515994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3956 -1.6576 -1.1571 2.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1704 -110.0940 -117.0608 3.9134 -4.6058 -3.8211

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