GENERAL INFO

Title: 000065656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38399
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: -1086.34438023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1286 1.7995 -7.1485 7.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1649 -127.3537 -138.1781 -2.2770 11.3903 -5.6328

JOB |

Energies

Energy Value Units
SCF Done: -1086.34439625 Eh
Zero-point correction 0.285454 Eh
Thermal correction to Energy 0.306042 Eh
Thermal correction to Enthalpy 0.306987 Eh
Thermal correction to Gibbs Free Energy 0.233314 Eh
Sum of electronic and zero-point Energies -1086.058943 Eh
Sum of electronic and thermal Energies -1086.038354 Eh
Sum of electronic and thermal Enthalpies -1086.037410 Eh
Sum of electronic and thermal Free Energies -1086.111082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9461 -1.5005 -7.2435 7.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5751 -128.0188 -137.8470 -1.1902 -10.7039 5.6704

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