GENERAL INFO

Title: 000178369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1087.53246527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3973 -2.0414 -0.1308 2.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2791 -122.7718 -138.1444 7.0147 1.4939 0.8651

JOB |

Energies

Energy Value Units
SCF Done: -1087.53246434 Eh
Zero-point correction 0.309102 Eh
Thermal correction to Energy 0.331074 Eh
Thermal correction to Enthalpy 0.332018 Eh
Thermal correction to Gibbs Free Energy 0.256686 Eh
Sum of electronic and zero-point Energies -1087.223363 Eh
Sum of electronic and thermal Energies -1087.201391 Eh
Sum of electronic and thermal Enthalpies -1087.200446 Eh
Sum of electronic and thermal Free Energies -1087.275779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3790 2.0578 -0.0023 2.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4368 -122.7336 -138.2137 -7.4060 0.1012 -0.0470

Report data Creative Commons License
This HTML file Creative Commons License