GENERAL INFO

Title: 000003303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2057
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: -1016.86225556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5944 -1.8764 -3.0525 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6581 -129.3265 -133.4063 -3.4025 -1.0649 -6.2292

JOB |

Energies

Energy Value Units
SCF Done: -1016.86221220 Eh
Zero-point correction 0.381933 Eh
Thermal correction to Energy 0.402217 Eh
Thermal correction to Enthalpy 0.403162 Eh
Thermal correction to Gibbs Free Energy 0.334472 Eh
Sum of electronic and zero-point Energies -1016.480279 Eh
Sum of electronic and thermal Energies -1016.459995 Eh
Sum of electronic and thermal Enthalpies -1016.459051 Eh
Sum of electronic and thermal Free Energies -1016.527740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5356 -2.1577 2.8722 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5972 -130.7638 -131.7460 3.3205 -0.4227 6.5342

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