GENERAL INFO

Title: 000229644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141431
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: -1015.74376798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1247 1.2351 2.7657 3.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1266 -121.4584 -136.8005 5.6084 5.7916 -2.0143

JOB |

Energies

Energy Value Units
SCF Done: -1015.74379700 Eh
Zero-point correction 0.356827 Eh
Thermal correction to Energy 0.379099 Eh
Thermal correction to Enthalpy 0.380043 Eh
Thermal correction to Gibbs Free Energy 0.301800 Eh
Sum of electronic and zero-point Energies -1015.386970 Eh
Sum of electronic and thermal Energies -1015.364698 Eh
Sum of electronic and thermal Enthalpies -1015.363754 Eh
Sum of electronic and thermal Free Energies -1015.441997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9221 1.0609 2.6858 3.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9066 -129.8521 -136.3112 4.8310 2.8714 -5.4468

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