GENERAL INFO

Title: 000068700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 3
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: -936.072495235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2761 -5.2735 0.6224 5.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8201 -122.5680 -121.2162 0.8438 0.3144 0.7681

JOB |

Energies

Energy Value Units
SCF Done: -936.072522763 Eh
Zero-point correction 0.280330 Eh
Thermal correction to Energy 0.298292 Eh
Thermal correction to Enthalpy 0.299237 Eh
Thermal correction to Gibbs Free Energy 0.232585 Eh
Sum of electronic and zero-point Energies -935.792193 Eh
Sum of electronic and thermal Energies -935.774230 Eh
Sum of electronic and thermal Enthalpies -935.773286 Eh
Sum of electronic and thermal Free Energies -935.839938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3345 -5.2845 -0.0648 5.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9836 -122.3672 -121.0813 -0.0211 0.1915 -0.5177

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