GENERAL INFO

Title: 000215177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127538
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: -942.938974372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7818 2.4527 0.6767 3.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7335 -125.4920 -127.4824 -10.6812 -0.3749 2.2879

JOB |

Energies

Energy Value Units
SCF Done: -942.938982850 Eh
Zero-point correction 0.398640 Eh
Thermal correction to Energy 0.420438 Eh
Thermal correction to Enthalpy 0.421382 Eh
Thermal correction to Gibbs Free Energy 0.343200 Eh
Sum of electronic and zero-point Energies -942.540342 Eh
Sum of electronic and thermal Energies -942.518545 Eh
Sum of electronic and thermal Enthalpies -942.517601 Eh
Sum of electronic and thermal Free Energies -942.595783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5675 -2.7589 -0.1070 3.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9449 -113.9674 -130.4061 -9.1998 -2.9952 -0.3489

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