GENERAL INFO

Title: 000231527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO4
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: -1086.01438910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6112 3.8030 1.3675 4.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2228 -145.8056 -137.5670 -14.5691 -17.6148 -5.5134

JOB |

Energies

Energy Value Units
SCF Done: -1086.01438209 Eh
Zero-point correction 0.271749 Eh
Thermal correction to Energy 0.291408 Eh
Thermal correction to Enthalpy 0.292352 Eh
Thermal correction to Gibbs Free Energy 0.220061 Eh
Sum of electronic and zero-point Energies -1085.742633 Eh
Sum of electronic and thermal Energies -1085.722974 Eh
Sum of electronic and thermal Enthalpies -1085.722030 Eh
Sum of electronic and thermal Free Energies -1085.794321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7234 -2.6612 -3.0171 4.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5164 -139.5231 -141.3989 -24.0703 -6.5538 -6.6313

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