GENERAL INFO

Title: 000202752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 2
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: -1011.88528837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3761 2.4522 -0.5217 2.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1521 -129.4460 -134.5643 -0.1077 -0.8659 -6.5706

JOB |

Energies

Energy Value Units
SCF Done: -1011.88514270 Eh
Zero-point correction 0.360206 Eh
Thermal correction to Energy 0.379991 Eh
Thermal correction to Enthalpy 0.380935 Eh
Thermal correction to Gibbs Free Energy 0.310675 Eh
Sum of electronic and zero-point Energies -1011.524937 Eh
Sum of electronic and thermal Energies -1011.505152 Eh
Sum of electronic and thermal Enthalpies -1011.504208 Eh
Sum of electronic and thermal Free Energies -1011.574468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4444 -2.3143 -0.8573 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0387 -130.6045 -132.5659 0.8397 -6.0678 4.1428

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