GENERAL INFO

Title: 000039825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26048
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: -997.275632818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 -2.6121 -1.4111 2.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5945 -128.2722 -133.0195 -2.2989 -5.8975 -2.8048

JOB |

Energies

Energy Value Units
SCF Done: -997.275638539 Eh
Zero-point correction 0.405098 Eh
Thermal correction to Energy 0.428918 Eh
Thermal correction to Enthalpy 0.429862 Eh
Thermal correction to Gibbs Free Energy 0.347609 Eh
Sum of electronic and zero-point Energies -996.870540 Eh
Sum of electronic and thermal Energies -996.846721 Eh
Sum of electronic and thermal Enthalpies -996.845776 Eh
Sum of electronic and thermal Free Energies -996.928029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0914 -2.7132 1.2069 2.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3094 -128.7116 -132.8005 2.1323 -5.2955 3.1703

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