GENERAL INFO

Title: 000196452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117939
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: -1087.25852591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0314 6.3217 -0.2232 8.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4836 -139.0681 -139.4734 -10.1863 5.2363 -6.7130

JOB |

Energies

Energy Value Units
SCF Done: -1087.25851351 Eh
Zero-point correction 0.295097 Eh
Thermal correction to Energy 0.315711 Eh
Thermal correction to Enthalpy 0.316655 Eh
Thermal correction to Gibbs Free Energy 0.245818 Eh
Sum of electronic and zero-point Energies -1086.963417 Eh
Sum of electronic and thermal Energies -1086.942803 Eh
Sum of electronic and thermal Enthalpies -1086.941859 Eh
Sum of electronic and thermal Free Energies -1087.012695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0022 6.3286 0.5611 8.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5672 -140.9402 -140.3099 12.3112 0.5883 6.4595

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