GENERAL INFO

Title: 000198834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO5
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: -1127.90650596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4781 2.1392 -0.8229 3.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0054 -125.5017 -148.3407 16.8448 -16.5904 6.2670

JOB |

Energies

Energy Value Units
SCF Done: -1127.90649943 Eh
Zero-point correction 0.357599 Eh
Thermal correction to Energy 0.382276 Eh
Thermal correction to Enthalpy 0.383220 Eh
Thermal correction to Gibbs Free Energy 0.298693 Eh
Sum of electronic and zero-point Energies -1127.548900 Eh
Sum of electronic and thermal Energies -1127.524224 Eh
Sum of electronic and thermal Enthalpies -1127.523280 Eh
Sum of electronic and thermal Free Energies -1127.607806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3043 2.4668 -0.0506 3.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9359 -128.3042 -142.9336 19.7159 -11.4375 11.4667

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