GENERAL INFO

Title: 000030266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20928
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: -941.998488012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1862 -4.2610 0.2961 5.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9247 -130.9926 -127.1712 -16.2777 -0.5014 -0.3767

JOB |

Energies

Energy Value Units
SCF Done: -941.998545641 Eh
Zero-point correction 0.390956 Eh
Thermal correction to Energy 0.412194 Eh
Thermal correction to Enthalpy 0.413138 Eh
Thermal correction to Gibbs Free Energy 0.338659 Eh
Sum of electronic and zero-point Energies -941.607590 Eh
Sum of electronic and thermal Energies -941.586352 Eh
Sum of electronic and thermal Enthalpies -941.585408 Eh
Sum of electronic and thermal Free Energies -941.659887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0773 4.3711 0.1815 5.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6423 -132.4097 -127.3865 16.5826 2.2564 -1.5333

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