GENERAL INFO

Title: 000039258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -995.848202857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0139 3.8524 -0.9976 4.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4034 -137.2722 -130.3563 5.5780 2.5533 -2.5587

JOB |

Energies

Energy Value Units
SCF Done: -995.848138805 Eh
Zero-point correction 0.369206 Eh
Thermal correction to Energy 0.391422 Eh
Thermal correction to Enthalpy 0.392366 Eh
Thermal correction to Gibbs Free Energy 0.315409 Eh
Sum of electronic and zero-point Energies -995.478933 Eh
Sum of electronic and thermal Energies -995.456717 Eh
Sum of electronic and thermal Enthalpies -995.455772 Eh
Sum of electronic and thermal Free Energies -995.532729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9085 4.0210 -0.5417 4.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8265 -136.2381 -130.9954 4.9145 3.2797 -3.3393

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