GENERAL INFO

Title: 000027650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18493
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: -980.047863596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4812 0.6766 -0.7255 1.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4213 -123.6890 -133.3355 12.6189 -14.9093 -0.9262

JOB |

Energies

Energy Value Units
SCF Done: -980.047860091 Eh
Zero-point correction 0.394925 Eh
Thermal correction to Energy 0.417828 Eh
Thermal correction to Enthalpy 0.418772 Eh
Thermal correction to Gibbs Free Energy 0.339949 Eh
Sum of electronic and zero-point Energies -979.652935 Eh
Sum of electronic and thermal Energies -979.630032 Eh
Sum of electronic and thermal Enthalpies -979.629088 Eh
Sum of electronic and thermal Free Energies -979.707911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4964 -0.7048 0.6648 1.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8703 -123.6035 -132.7055 -13.0600 14.4168 -0.8848

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