GENERAL INFO

Title: 000233012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135715
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: -1015.75213937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0752 0.4651 1.7181 2.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6553 -120.0484 -143.1935 0.7535 1.9162 -1.3232

JOB |

Energies

Energy Value Units
SCF Done: -1015.75215729 Eh
Zero-point correction 0.358689 Eh
Thermal correction to Energy 0.380326 Eh
Thermal correction to Enthalpy 0.381271 Eh
Thermal correction to Gibbs Free Energy 0.304225 Eh
Sum of electronic and zero-point Energies -1015.393468 Eh
Sum of electronic and thermal Energies -1015.371831 Eh
Sum of electronic and thermal Enthalpies -1015.370887 Eh
Sum of electronic and thermal Free Energies -1015.447933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0609 -0.5135 -1.7128 2.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2356 -120.1379 -143.2670 -1.0160 -2.4109 -1.6441

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