GENERAL INFO

Title: 000060006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1075.79469888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8826 2.0195 0.2406 2.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3911 -145.2793 -145.4631 -10.0708 0.3765 -1.0539

JOB |

Energies

Energy Value Units
SCF Done: -1075.79470141 Eh
Zero-point correction 0.463911 Eh
Thermal correction to Energy 0.489624 Eh
Thermal correction to Enthalpy 0.490568 Eh
Thermal correction to Gibbs Free Energy 0.404964 Eh
Sum of electronic and zero-point Energies -1075.330791 Eh
Sum of electronic and thermal Energies -1075.305077 Eh
Sum of electronic and thermal Enthalpies -1075.304133 Eh
Sum of electronic and thermal Free Energies -1075.389737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8696 -2.0314 -0.2412 2.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3080 -145.4186 -145.4696 9.9681 -0.3021 -1.0230

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