GENERAL INFO

Title: 000290849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO3
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: -1015.68792516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7636 0.9035 1.1642 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9964 -137.7588 -123.6753 -4.6060 2.8512 -1.4799

JOB |

Energies

Energy Value Units
SCF Done: -1015.68793346 Eh
Zero-point correction 0.356191 Eh
Thermal correction to Energy 0.378068 Eh
Thermal correction to Enthalpy 0.379012 Eh
Thermal correction to Gibbs Free Energy 0.301488 Eh
Sum of electronic and zero-point Energies -1015.331742 Eh
Sum of electronic and thermal Energies -1015.309866 Eh
Sum of electronic and thermal Enthalpies -1015.308921 Eh
Sum of electronic and thermal Free Energies -1015.386445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6584 1.6098 0.3894 3.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2344 -125.4371 -137.3845 -0.9239 2.2645 -3.8663

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