GENERAL INFO

Title: 000205775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O
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: -920.649666851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6244 1.6144 -0.3993 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4777 -119.8195 -128.8190 -21.3194 5.8645 0.9688

JOB |

Energies

Energy Value Units
SCF Done: -920.649636899 Eh
Zero-point correction 0.362535 Eh
Thermal correction to Energy 0.384437 Eh
Thermal correction to Enthalpy 0.385381 Eh
Thermal correction to Gibbs Free Energy 0.307508 Eh
Sum of electronic and zero-point Energies -920.287102 Eh
Sum of electronic and thermal Energies -920.265200 Eh
Sum of electronic and thermal Enthalpies -920.264256 Eh
Sum of electronic and thermal Free Energies -920.342128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5551 -1.6480 -0.6411 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9534 -123.3268 -126.2276 -20.3922 -9.3460 3.0843

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