GENERAL INFO

Title: 000180316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109606
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: -1165.94871135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0839 -0.3526 -0.3062 4.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1232 -146.2828 -138.8100 -6.9874 -3.1640 -7.1515

JOB |

Energies

Energy Value Units
SCF Done: -1165.94872337 Eh
Zero-point correction 0.367517 Eh
Thermal correction to Energy 0.389961 Eh
Thermal correction to Enthalpy 0.390905 Eh
Thermal correction to Gibbs Free Energy 0.314642 Eh
Sum of electronic and zero-point Energies -1165.581206 Eh
Sum of electronic and thermal Energies -1165.558763 Eh
Sum of electronic and thermal Enthalpies -1165.557819 Eh
Sum of electronic and thermal Free Energies -1165.634081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0906 0.3707 0.1675 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7477 -146.7928 -138.1614 7.1601 3.2359 -6.6802

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