GENERAL INFO

Title: 000275762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3
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: -936.014540526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4053 3.4228 1.8295 5.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9046 -127.5315 -127.7248 2.7675 7.6492 0.5581

JOB |

Energies

Energy Value Units
SCF Done: -936.014581000 Eh
Zero-point correction 0.278522 Eh
Thermal correction to Energy 0.297148 Eh
Thermal correction to Enthalpy 0.298093 Eh
Thermal correction to Gibbs Free Energy 0.230953 Eh
Sum of electronic and zero-point Energies -935.736059 Eh
Sum of electronic and thermal Energies -935.717433 Eh
Sum of electronic and thermal Enthalpies -935.716488 Eh
Sum of electronic and thermal Free Energies -935.783628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2957 -4.0016 0.0108 5.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0150 -127.8420 -128.5081 -4.8013 0.0383 0.0070

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