GENERAL INFO

Title: 000218007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O
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: -1000.36105943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7706 0.0770 -1.7773 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4337 -137.6132 -136.4932 5.3557 -4.3028 -9.6660

JOB |

Energies

Energy Value Units
SCF Done: -1000.36107712 Eh
Zero-point correction 0.444803 Eh
Thermal correction to Energy 0.467959 Eh
Thermal correction to Enthalpy 0.468903 Eh
Thermal correction to Gibbs Free Energy 0.389364 Eh
Sum of electronic and zero-point Energies -999.916274 Eh
Sum of electronic and thermal Energies -999.893118 Eh
Sum of electronic and thermal Enthalpies -999.892174 Eh
Sum of electronic and thermal Free Energies -999.971713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8384 0.1339 -1.7429 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9581 -136.8519 -136.9900 5.4606 -3.7017 -9.7655

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