GENERAL INFO

Title: 000210566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -978.822396494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6180 -0.6474 0.2964 1.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8405 -121.1548 -130.7049 2.7924 1.8999 -8.1182

JOB |

Energies

Energy Value Units
SCF Done: -978.822397833 Eh
Zero-point correction 0.372673 Eh
Thermal correction to Energy 0.394666 Eh
Thermal correction to Enthalpy 0.395610 Eh
Thermal correction to Gibbs Free Energy 0.319006 Eh
Sum of electronic and zero-point Energies -978.449724 Eh
Sum of electronic and thermal Energies -978.427732 Eh
Sum of electronic and thermal Enthalpies -978.426788 Eh
Sum of electronic and thermal Free Energies -978.503392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3792 1.0798 0.2389 1.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5208 -122.4684 -131.0566 3.0396 0.5588 8.2376

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