GENERAL INFO

Title: 000247738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149764
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: -897.951177084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 1.4825 0.6639 1.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2227 -110.6099 -122.8409 2.3448 7.5920 5.9255

JOB |

Energies

Energy Value Units
SCF Done: -897.951168495 Eh
Zero-point correction 0.270201 Eh
Thermal correction to Energy 0.288306 Eh
Thermal correction to Enthalpy 0.289250 Eh
Thermal correction to Gibbs Free Energy 0.221719 Eh
Sum of electronic and zero-point Energies -897.680968 Eh
Sum of electronic and thermal Energies -897.662863 Eh
Sum of electronic and thermal Enthalpies -897.661919 Eh
Sum of electronic and thermal Free Energies -897.729450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0403 1.3932 0.8347 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1046 -112.5681 -121.4818 0.8021 7.5961 6.8672

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