GENERAL INFO

Title: 000064700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -980.045467988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8108 -1.3750 2.0325 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3552 -125.9177 -140.2171 -1.7471 8.4054 1.9182

JOB |

Energies

Energy Value Units
SCF Done: -980.045337421 Eh
Zero-point correction 0.398683 Eh
Thermal correction to Energy 0.419549 Eh
Thermal correction to Enthalpy 0.420493 Eh
Thermal correction to Gibbs Free Energy 0.347903 Eh
Sum of electronic and zero-point Energies -979.646654 Eh
Sum of electronic and thermal Energies -979.625789 Eh
Sum of electronic and thermal Enthalpies -979.624844 Eh
Sum of electronic and thermal Free Energies -979.697434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9068 1.9493 1.2201 4.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7305 -130.1719 -135.4747 -6.0401 -6.5810 -6.9408

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