GENERAL INFO

Title: 000095661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -1183.28400614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4060 -2.0514 5.6582 6.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3266 -135.3107 -137.7426 -11.2856 -2.8535 -9.4139

JOB |

Energies

Energy Value Units
SCF Done: -1183.28400457 Eh
Zero-point correction 0.374129 Eh
Thermal correction to Energy 0.400075 Eh
Thermal correction to Enthalpy 0.401019 Eh
Thermal correction to Gibbs Free Energy 0.315452 Eh
Sum of electronic and zero-point Energies -1182.909875 Eh
Sum of electronic and thermal Energies -1182.883929 Eh
Sum of electronic and thermal Enthalpies -1182.882985 Eh
Sum of electronic and thermal Free Energies -1182.968552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9147 -3.3811 4.6993 6.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3292 -126.7440 -143.6776 -7.5005 -7.8112 -4.5902

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