GENERAL INFO

Title: 000060224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -883.830958521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8321 1.6825 -0.0522 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1786 -113.8422 -129.8215 -0.8892 -0.1175 -3.9335

JOB |

Energies

Energy Value Units
SCF Done: -883.830951901 Eh
Zero-point correction 0.383084 Eh
Thermal correction to Energy 0.402333 Eh
Thermal correction to Enthalpy 0.403277 Eh
Thermal correction to Gibbs Free Energy 0.334952 Eh
Sum of electronic and zero-point Energies -883.447868 Eh
Sum of electronic and thermal Energies -883.428619 Eh
Sum of electronic and thermal Enthalpies -883.427674 Eh
Sum of electronic and thermal Free Energies -883.495999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6761 -1.9218 -0.0162 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7549 -114.5193 -129.9307 1.8953 -0.3756 -3.6992

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