GENERAL INFO

Title: 000060845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 1
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: -939.161670213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9168 3.2304 -2.9355 5.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8008 -118.6328 -138.1612 -1.3926 -2.5595 1.0467

JOB |

Energies

Energy Value Units
SCF Done: -939.161643460 Eh
Zero-point correction 0.399673 Eh
Thermal correction to Energy 0.421833 Eh
Thermal correction to Enthalpy 0.422778 Eh
Thermal correction to Gibbs Free Energy 0.347082 Eh
Sum of electronic and zero-point Energies -938.761970 Eh
Sum of electronic and thermal Energies -938.739810 Eh
Sum of electronic and thermal Enthalpies -938.738866 Eh
Sum of electronic and thermal Free Energies -938.814561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0869 -3.4684 -2.4515 5.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3772 -118.9944 -138.0419 -0.7063 2.3567 -3.7143

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