GENERAL INFO

Title: 000054229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1124.36831066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0529 5.9266 -1.9526 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7944 -130.9468 -137.2862 -8.1184 5.9421 2.0453

JOB |

Energies

Energy Value Units
SCF Done: -1124.36833338 Eh
Zero-point correction 0.291241 Eh
Thermal correction to Energy 0.312899 Eh
Thermal correction to Enthalpy 0.313843 Eh
Thermal correction to Gibbs Free Energy 0.236982 Eh
Sum of electronic and zero-point Energies -1124.077092 Eh
Sum of electronic and thermal Energies -1124.055434 Eh
Sum of electronic and thermal Enthalpies -1124.054490 Eh
Sum of electronic and thermal Free Energies -1124.131352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9537 -6.1810 -0.9652 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7410 -132.8293 -136.3730 -9.4482 -4.6650 -2.8725

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