GENERAL INFO

Title: 000250552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO6
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: -1239.90573159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5966 -0.7994 1.5231 1.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8756 -138.7183 -163.4519 10.4196 -4.7229 -5.9673

JOB |

Energies

Energy Value Units
SCF Done: -1239.90568995 Eh
Zero-point correction 0.345816 Eh
Thermal correction to Energy 0.370526 Eh
Thermal correction to Enthalpy 0.371470 Eh
Thermal correction to Gibbs Free Energy 0.285180 Eh
Sum of electronic and zero-point Energies -1239.559874 Eh
Sum of electronic and thermal Energies -1239.535164 Eh
Sum of electronic and thermal Enthalpies -1239.534220 Eh
Sum of electronic and thermal Free Energies -1239.620510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6733 0.5423 -1.6025 1.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9250 -141.6948 -161.6154 -8.9486 4.7521 -8.7485

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