GENERAL INFO

Title: 000184141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1086.33756949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0223 3.8070 2.1088 4.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0849 -138.3024 -140.7419 16.6679 10.6732 -8.4746

JOB |

Energies

Energy Value Units
SCF Done: -1086.33755893 Eh
Zero-point correction 0.283653 Eh
Thermal correction to Energy 0.305814 Eh
Thermal correction to Enthalpy 0.306758 Eh
Thermal correction to Gibbs Free Energy 0.229888 Eh
Sum of electronic and zero-point Energies -1086.053906 Eh
Sum of electronic and thermal Energies -1086.031745 Eh
Sum of electronic and thermal Enthalpies -1086.030801 Eh
Sum of electronic and thermal Free Energies -1086.107671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2610 4.2766 0.3265 4.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5239 -142.4482 -133.7169 23.0139 5.8021 -5.7877

Report data Creative Commons License
This HTML file Creative Commons License