GENERAL INFO

Title: 000002905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -941.984840047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9231 0.1317 -3.0321 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3538 -120.3627 -128.3053 5.0709 2.1217 1.7289

JOB |

Energies

Energy Value Units
SCF Done: -941.984810011 Eh
Zero-point correction 0.390050 Eh
Thermal correction to Energy 0.412011 Eh
Thermal correction to Enthalpy 0.412956 Eh
Thermal correction to Gibbs Free Energy 0.334924 Eh
Sum of electronic and zero-point Energies -941.594760 Eh
Sum of electronic and thermal Energies -941.572799 Eh
Sum of electronic and thermal Enthalpies -941.571854 Eh
Sum of electronic and thermal Free Energies -941.649886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 0.1071 -2.8660 4.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3353 -119.9091 -128.3163 4.8135 1.4493 1.6139

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