GENERAL INFO

Title: 000224091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O2
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: -994.674669090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7638 -4.5633 0.8711 4.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8653 -132.3182 -135.4528 17.6864 -4.4995 -12.0736

JOB |

Energies

Energy Value Units
SCF Done: -994.674645797 Eh
Zero-point correction 0.349867 Eh
Thermal correction to Energy 0.368962 Eh
Thermal correction to Enthalpy 0.369907 Eh
Thermal correction to Gibbs Free Energy 0.301626 Eh
Sum of electronic and zero-point Energies -994.324779 Eh
Sum of electronic and thermal Energies -994.305683 Eh
Sum of electronic and thermal Enthalpies -994.304739 Eh
Sum of electronic and thermal Free Energies -994.373019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5989 -4.3485 0.8351 4.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3837 -136.9834 -135.6414 12.9834 -6.5966 -11.1299

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