GENERAL INFO

Title: 000206507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO3
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: -1012.11867709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0138 -3.6090 0.0101 4.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1375 -138.0594 -126.4773 -7.6394 0.0502 -0.0247

JOB |

Energies

Energy Value Units
SCF Done: -1012.11867471 Eh
Zero-point correction 0.292190 Eh
Thermal correction to Energy 0.308338 Eh
Thermal correction to Enthalpy 0.309283 Eh
Thermal correction to Gibbs Free Energy 0.247707 Eh
Sum of electronic and zero-point Energies -1011.826484 Eh
Sum of electronic and thermal Energies -1011.810336 Eh
Sum of electronic and thermal Enthalpies -1011.809392 Eh
Sum of electronic and thermal Free Energies -1011.870968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1607 3.5231 0.0032 4.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3925 -138.7328 -126.4768 -6.4950 0.0060 -0.0045

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