GENERAL INFO

Title: 000185402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 O 4
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: -1087.23357467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6860 1.2372 -0.0481 5.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4582 -129.2117 -140.8982 1.9188 2.0399 1.3160

JOB |

Energies

Energy Value Units
SCF Done: -1087.23354672 Eh
Zero-point correction 0.296012 Eh
Thermal correction to Energy 0.314022 Eh
Thermal correction to Enthalpy 0.314966 Eh
Thermal correction to Gibbs Free Energy 0.250080 Eh
Sum of electronic and zero-point Energies -1086.937535 Eh
Sum of electronic and thermal Energies -1086.919525 Eh
Sum of electronic and thermal Enthalpies -1086.918581 Eh
Sum of electronic and thermal Free Energies -1086.983467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7128 1.1032 -0.0669 5.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7493 -129.0042 -140.8967 -2.6386 1.5636 -0.2613

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