GENERAL INFO

Title: 000041402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27429
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: -902.481826647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0904 0.9457 0.9083 1.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5009 -119.0086 -126.6354 -2.0366 4.8699 3.2445

JOB |

Energies

Energy Value Units
SCF Done: -902.481858252 Eh
Zero-point correction 0.348381 Eh
Thermal correction to Energy 0.367885 Eh
Thermal correction to Enthalpy 0.368829 Eh
Thermal correction to Gibbs Free Energy 0.297541 Eh
Sum of electronic and zero-point Energies -902.133477 Eh
Sum of electronic and thermal Energies -902.113973 Eh
Sum of electronic and thermal Enthalpies -902.113029 Eh
Sum of electronic and thermal Free Energies -902.184318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0806 1.0667 0.7636 1.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8966 -118.0679 -127.2512 -1.5189 6.0365 1.7755

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