GENERAL INFO

Title: 000299670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187897
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: -994.695673864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0684 -0.0436 -0.1593 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5707 -146.9905 -129.4640 7.4130 -3.3562 6.1839

JOB |

Energies

Energy Value Units
SCF Done: -994.695651982 Eh
Zero-point correction 0.350815 Eh
Thermal correction to Energy 0.369957 Eh
Thermal correction to Enthalpy 0.370901 Eh
Thermal correction to Gibbs Free Energy 0.301832 Eh
Sum of electronic and zero-point Energies -994.344837 Eh
Sum of electronic and thermal Energies -994.325695 Eh
Sum of electronic and thermal Enthalpies -994.324751 Eh
Sum of electronic and thermal Free Energies -994.393820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0702 0.0592 0.1308 2.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5695 -146.8162 -129.4392 -7.7330 3.8119 6.1463

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