GENERAL INFO

Title: 000202745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1015.70703239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1070 -1.5037 0.7234 1.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1281 -136.0753 -121.8728 8.0777 7.4359 -3.1190

JOB |

Energies

Energy Value Units
SCF Done: -1015.70689462 Eh
Zero-point correction 0.357195 Eh
Thermal correction to Energy 0.377765 Eh
Thermal correction to Enthalpy 0.378709 Eh
Thermal correction to Gibbs Free Energy 0.305856 Eh
Sum of electronic and zero-point Energies -1015.349700 Eh
Sum of electronic and thermal Energies -1015.329129 Eh
Sum of electronic and thermal Enthalpies -1015.328185 Eh
Sum of electronic and thermal Free Energies -1015.401038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1811 1.6585 0.1105 1.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1525 -131.5256 -129.0193 3.4559 -10.1397 7.2788

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