GENERAL INFO

Title: 000150450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1013.90985890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2097 1.3422 -0.7861 11.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8875 -110.1229 -124.0950 13.6388 0.1869 0.6478

JOB |

Energies

Energy Value Units
SCF Done: -1013.90985505 Eh
Zero-point correction 0.342341 Eh
Thermal correction to Energy 0.362618 Eh
Thermal correction to Enthalpy 0.363562 Eh
Thermal correction to Gibbs Free Energy 0.294080 Eh
Sum of electronic and zero-point Energies -1013.567514 Eh
Sum of electronic and thermal Energies -1013.547237 Eh
Sum of electronic and thermal Enthalpies -1013.546293 Eh
Sum of electronic and thermal Free Energies -1013.615775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1044 -0.8587 -0.2213 9.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0578 -107.5014 -123.7902 -20.3676 1.1402 2.1356

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