GENERAL INFO

Title: 000134313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 5
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: -1165.98837806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0139 -2.0086 0.8353 2.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8746 -147.3354 -135.6316 -11.7340 -2.5672 -1.5873

JOB |

Energies

Energy Value Units
SCF Done: -1165.98838320 Eh
Zero-point correction 0.363670 Eh
Thermal correction to Energy 0.388644 Eh
Thermal correction to Enthalpy 0.389588 Eh
Thermal correction to Gibbs Free Energy 0.305284 Eh
Sum of electronic and zero-point Energies -1165.624713 Eh
Sum of electronic and thermal Energies -1165.599739 Eh
Sum of electronic and thermal Enthalpies -1165.598795 Eh
Sum of electronic and thermal Free Energies -1165.683099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0127 -2.0561 -0.7141 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7327 -147.4226 -136.1150 11.3760 -3.8538 2.3691

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