GENERAL INFO

Title: 000068811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -997.269499443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0115 -1.5222 1.8041 8.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9087 -127.2271 -132.3603 -2.1515 -14.4226 7.3119

JOB |

Energies

Energy Value Units
SCF Done: -997.269442656 Eh
Zero-point correction 0.405450 Eh
Thermal correction to Energy 0.428895 Eh
Thermal correction to Enthalpy 0.429839 Eh
Thermal correction to Gibbs Free Energy 0.350509 Eh
Sum of electronic and zero-point Energies -996.863993 Eh
Sum of electronic and thermal Energies -996.840548 Eh
Sum of electronic and thermal Enthalpies -996.839604 Eh
Sum of electronic and thermal Free Energies -996.918933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1979 -0.9107 -1.3128 8.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6187 -126.3550 -131.5425 3.7216 -12.6381 -6.3156

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