GENERAL INFO

Title: 000164900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 2
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: -904.908038308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5839 0.9873 -1.7106 2.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8045 -121.8565 -124.0983 -1.7155 -0.2601 5.1774

JOB |

Energies

Energy Value Units
SCF Done: -904.908120304 Eh
Zero-point correction 0.394467 Eh
Thermal correction to Energy 0.414607 Eh
Thermal correction to Enthalpy 0.415551 Eh
Thermal correction to Gibbs Free Energy 0.342792 Eh
Sum of electronic and zero-point Energies -904.513653 Eh
Sum of electronic and thermal Energies -904.493513 Eh
Sum of electronic and thermal Enthalpies -904.492569 Eh
Sum of electronic and thermal Free Energies -904.565328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6176 0.7009 -1.8354 2.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0486 -119.8137 -125.5948 -1.0834 0.3568 4.3596

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