GENERAL INFO

Title: 000203104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -974.548148380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7294 2.6380 -1.9806 5.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2516 -120.5976 -119.7805 -2.0126 6.1647 2.3835

JOB |

Energies

Energy Value Units
SCF Done: -974.548213589 Eh
Zero-point correction 0.316322 Eh
Thermal correction to Energy 0.335885 Eh
Thermal correction to Enthalpy 0.336830 Eh
Thermal correction to Gibbs Free Energy 0.265359 Eh
Sum of electronic and zero-point Energies -974.231892 Eh
Sum of electronic and thermal Energies -974.212328 Eh
Sum of electronic and thermal Enthalpies -974.211384 Eh
Sum of electronic and thermal Free Energies -974.282854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7796 3.1490 0.6995 5.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8436 -122.1730 -118.4594 3.3866 3.8451 -1.7455

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