GENERAL INFO

Title: 000252994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.892501583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5717 6.0716 1.9911 7.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4245 -121.6284 -113.8003 -10.8858 2.6976 -0.8065

JOB |

Energies

Energy Value Units
SCF Done: -897.892532096 Eh
Zero-point correction 0.272681 Eh
Thermal correction to Energy 0.290555 Eh
Thermal correction to Enthalpy 0.291499 Eh
Thermal correction to Gibbs Free Energy 0.222950 Eh
Sum of electronic and zero-point Energies -897.619851 Eh
Sum of electronic and thermal Energies -897.601977 Eh
Sum of electronic and thermal Enthalpies -897.601033 Eh
Sum of electronic and thermal Free Energies -897.669582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9248 5.9940 -1.4997 7.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0000 -119.8928 -113.8413 10.2968 3.6064 0.1340

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