GENERAL INFO

Title: 000177088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3
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: -1016.86655332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4860 -1.8192 -1.9573 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7722 -116.0209 -139.1203 12.7616 -6.2837 4.3476

JOB |

Energies

Energy Value Units
SCF Done: -1016.86656906 Eh
Zero-point correction 0.378795 Eh
Thermal correction to Energy 0.401272 Eh
Thermal correction to Enthalpy 0.402216 Eh
Thermal correction to Gibbs Free Energy 0.325981 Eh
Sum of electronic and zero-point Energies -1016.487774 Eh
Sum of electronic and thermal Energies -1016.465298 Eh
Sum of electronic and thermal Enthalpies -1016.464353 Eh
Sum of electronic and thermal Free Energies -1016.540588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5384 -1.8493 1.9150 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1582 -116.3938 -139.5997 -13.2597 -6.4399 -3.8124

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