GENERAL INFO

Title: 000193062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1049.44256973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2416 6.5630 1.5319 6.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4016 -133.9847 -130.2437 -4.9089 9.5413 -0.9188

JOB |

Energies

Energy Value Units
SCF Done: -1049.44256566 Eh
Zero-point correction 0.303529 Eh
Thermal correction to Energy 0.323087 Eh
Thermal correction to Enthalpy 0.324031 Eh
Thermal correction to Gibbs Free Energy 0.256025 Eh
Sum of electronic and zero-point Energies -1049.139036 Eh
Sum of electronic and thermal Energies -1049.119479 Eh
Sum of electronic and thermal Enthalpies -1049.118535 Eh
Sum of electronic and thermal Free Energies -1049.186541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3005 -6.5349 -1.6383 6.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1024 -134.9034 -130.3974 5.6871 -9.1433 -0.9711

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