GENERAL INFO

Title: 000275198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192125
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: -994.550286326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2005 -5.4657 -0.3522 5.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9285 -148.9609 -128.4241 1.8888 9.2441 -3.4906

JOB |

Energies

Energy Value Units
SCF Done: -994.550353282 Eh
Zero-point correction 0.345276 Eh
Thermal correction to Energy 0.366416 Eh
Thermal correction to Enthalpy 0.367360 Eh
Thermal correction to Gibbs Free Energy 0.294617 Eh
Sum of electronic and zero-point Energies -994.205077 Eh
Sum of electronic and thermal Energies -994.183937 Eh
Sum of electronic and thermal Enthalpies -994.182993 Eh
Sum of electronic and thermal Free Energies -994.255737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4319 5.4221 -0.6688 5.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3774 -149.4891 -127.0117 -0.3958 -9.0702 -0.2548

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