GENERAL INFO

Title: 000286663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185398
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: -897.994902047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8774 -0.0263 -1.1846 5.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4518 -104.7636 -118.7695 6.5372 -2.0812 -2.2791

JOB |

Energies

Energy Value Units
SCF Done: -897.994918713 Eh
Zero-point correction 0.272808 Eh
Thermal correction to Energy 0.290168 Eh
Thermal correction to Enthalpy 0.291113 Eh
Thermal correction to Gibbs Free Energy 0.226693 Eh
Sum of electronic and zero-point Energies -897.722111 Eh
Sum of electronic and thermal Energies -897.704750 Eh
Sum of electronic and thermal Enthalpies -897.703806 Eh
Sum of electronic and thermal Free Energies -897.768226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8856 -0.1495 -1.1332 5.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9955 -104.3333 -118.8725 6.1315 1.9162 1.5710

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