GENERAL INFO

Title: 000255226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.892186323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5689 -5.5050 -1.7269 7.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2922 -141.0570 -134.0191 -13.5004 -3.3308 -1.5515

JOB |

Energies

Energy Value Units
SCF Done: -995.892112224 Eh
Zero-point correction 0.370040 Eh
Thermal correction to Energy 0.391170 Eh
Thermal correction to Enthalpy 0.392114 Eh
Thermal correction to Gibbs Free Energy 0.318761 Eh
Sum of electronic and zero-point Energies -995.522073 Eh
Sum of electronic and thermal Energies -995.500942 Eh
Sum of electronic and thermal Enthalpies -995.499998 Eh
Sum of electronic and thermal Free Energies -995.573351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4862 -5.7027 -1.2302 7.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5154 -141.8006 -133.7631 -12.4759 -2.0402 -0.8621

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