GENERAL INFO

Title: 000286864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185288
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: -1015.70098451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2681 0.1394 0.5055 2.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9513 -114.1670 -140.2615 -15.9635 -4.0991 -0.5262

JOB |

Energies

Energy Value Units
SCF Done: -1015.70096224 Eh
Zero-point correction 0.358937 Eh
Thermal correction to Energy 0.379639 Eh
Thermal correction to Enthalpy 0.380583 Eh
Thermal correction to Gibbs Free Energy 0.310570 Eh
Sum of electronic and zero-point Energies -1015.342025 Eh
Sum of electronic and thermal Energies -1015.321324 Eh
Sum of electronic and thermal Enthalpies -1015.320379 Eh
Sum of electronic and thermal Free Energies -1015.390393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2844 -0.0465 -0.4426 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7570 -116.9952 -140.4513 15.0123 -2.2906 2.0469

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