GENERAL INFO

Title: 000036488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -902.525069801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9774 0.8348 -0.6540 1.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5890 -109.9723 -127.7472 -12.0635 -0.5104 0.7690

JOB |

Energies

Energy Value Units
SCF Done: -902.525021594 Eh
Zero-point correction 0.348777 Eh
Thermal correction to Energy 0.367548 Eh
Thermal correction to Enthalpy 0.368493 Eh
Thermal correction to Gibbs Free Energy 0.300036 Eh
Sum of electronic and zero-point Energies -902.176244 Eh
Sum of electronic and thermal Energies -902.157473 Eh
Sum of electronic and thermal Enthalpies -902.156529 Eh
Sum of electronic and thermal Free Energies -902.224986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9743 0.7960 -0.7043 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8956 -110.0917 -127.7055 -12.0015 0.0413 -0.5162

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