GENERAL INFO

Title: 000127616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 4
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: -1012.35638323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0791 4.7083 -0.4750 6.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2136 -129.2871 -128.7994 10.0507 0.9298 2.6012

JOB |

Energies

Energy Value Units
SCF Done: -1012.35638923 Eh
Zero-point correction 0.308078 Eh
Thermal correction to Energy 0.326829 Eh
Thermal correction to Enthalpy 0.327773 Eh
Thermal correction to Gibbs Free Energy 0.262058 Eh
Sum of electronic and zero-point Energies -1012.048312 Eh
Sum of electronic and thermal Energies -1012.029560 Eh
Sum of electronic and thermal Enthalpies -1012.028616 Eh
Sum of electronic and thermal Free Energies -1012.094331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1093 -4.6789 -0.5066 6.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0397 -129.2370 -128.7856 9.9672 -0.5761 -2.4217

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