GENERAL INFO

Title: 000250854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
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: -942.916885961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9452 0.6227 -0.0230 1.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0821 -123.8458 -132.6567 -10.1362 -0.0058 -1.3371

JOB |

Energies

Energy Value Units
SCF Done: -942.916891105 Eh
Zero-point correction 0.400006 Eh
Thermal correction to Energy 0.420271 Eh
Thermal correction to Enthalpy 0.421215 Eh
Thermal correction to Gibbs Free Energy 0.352252 Eh
Sum of electronic and zero-point Energies -942.516885 Eh
Sum of electronic and thermal Energies -942.496620 Eh
Sum of electronic and thermal Enthalpies -942.495676 Eh
Sum of electronic and thermal Free Energies -942.564639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9492 -0.6168 -0.0160 1.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8391 -123.9603 -132.6985 -10.1688 0.1355 1.2323

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