GENERAL INFO

Title: 000278997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O3
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: -1070.89765686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1097 -4.7297 -1.2576 5.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3216 -137.2783 -137.5153 -1.5546 -8.9993 -4.9066

JOB |

Energies

Energy Value Units
SCF Done: -1070.89762746 Eh
Zero-point correction 0.373191 Eh
Thermal correction to Energy 0.395594 Eh
Thermal correction to Enthalpy 0.396538 Eh
Thermal correction to Gibbs Free Energy 0.319487 Eh
Sum of electronic and zero-point Energies -1070.524437 Eh
Sum of electronic and thermal Energies -1070.502034 Eh
Sum of electronic and thermal Enthalpies -1070.501090 Eh
Sum of electronic and thermal Free Energies -1070.578140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3835 0.4678 4.6860 5.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8217 -133.6890 -139.7617 -8.5915 5.5154 2.7167

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