GENERAL INFO

Title: 000292202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O
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: -919.557451574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5184 2.4845 2.7262 3.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3654 -115.6585 -130.0140 -9.0252 -3.9871 -8.0564

JOB |

Energies

Energy Value Units
SCF Done: -919.557454978 Eh
Zero-point correction 0.344501 Eh
Thermal correction to Energy 0.364131 Eh
Thermal correction to Enthalpy 0.365075 Eh
Thermal correction to Gibbs Free Energy 0.295277 Eh
Sum of electronic and zero-point Energies -919.212954 Eh
Sum of electronic and thermal Energies -919.193324 Eh
Sum of electronic and thermal Enthalpies -919.192380 Eh
Sum of electronic and thermal Free Energies -919.262178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5577 -2.5143 2.6909 3.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0349 -115.9546 -129.8413 -9.3986 3.6713 8.1854

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