GENERAL INFO

Title: 000097495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -897.946405134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8482 1.5749 0.0008 3.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0273 -119.9512 -111.8897 19.7897 -0.0392 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -897.946404913 Eh
Zero-point correction 0.269464 Eh
Thermal correction to Energy 0.286016 Eh
Thermal correction to Enthalpy 0.286960 Eh
Thermal correction to Gibbs Free Energy 0.223543 Eh
Sum of electronic and zero-point Energies -897.676941 Eh
Sum of electronic and thermal Energies -897.660389 Eh
Sum of electronic and thermal Enthalpies -897.659445 Eh
Sum of electronic and thermal Free Energies -897.722861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8440 1.5825 -0.0026 3.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9376 -120.1712 -111.8896 -19.6706 -0.0176 0.0021

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