GENERAL INFO

Title: 000185139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111418
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: -1165.89738324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5260 1.1917 -2.6592 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0247 -147.2476 -141.1462 0.9858 -2.8988 0.3851

JOB |

Energies

Energy Value Units
SCF Done: -1165.89736141 Eh
Zero-point correction 0.362978 Eh
Thermal correction to Energy 0.387680 Eh
Thermal correction to Enthalpy 0.388624 Eh
Thermal correction to Gibbs Free Energy 0.303703 Eh
Sum of electronic and zero-point Energies -1165.534383 Eh
Sum of electronic and thermal Energies -1165.509682 Eh
Sum of electronic and thermal Enthalpies -1165.508737 Eh
Sum of electronic and thermal Free Energies -1165.593658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -0.8376 -2.8156 2.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5159 -146.9009 -141.2025 1.2220 2.9734 -0.9547

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