GENERAL INFO

Title: 000272809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170951
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: -898.003366717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1582 4.4355 -1.3491 4.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1325 -97.2243 -124.1948 1.5252 6.6558 2.6699

JOB |

Energies

Energy Value Units
SCF Done: -898.003365062 Eh
Zero-point correction 0.275166 Eh
Thermal correction to Energy 0.291624 Eh
Thermal correction to Enthalpy 0.292568 Eh
Thermal correction to Gibbs Free Energy 0.230874 Eh
Sum of electronic and zero-point Energies -897.728199 Eh
Sum of electronic and thermal Energies -897.711741 Eh
Sum of electronic and thermal Enthalpies -897.710797 Eh
Sum of electronic and thermal Free Energies -897.772491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2112 4.2489 -1.8488 4.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6258 -97.5031 -125.0442 3.2864 5.2798 -0.2027

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