GENERAL INFO

Title: 000246863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO5
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: -1048.31120855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 0.6636 -0.8270 1.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7146 -131.5489 -118.4356 -15.8332 14.5488 -0.3035

JOB |

Energies

Energy Value Units
SCF Done: -1048.31118871 Eh
Zero-point correction 0.282254 Eh
Thermal correction to Energy 0.302225 Eh
Thermal correction to Enthalpy 0.303169 Eh
Thermal correction to Gibbs Free Energy 0.230547 Eh
Sum of electronic and zero-point Energies -1048.028934 Eh
Sum of electronic and thermal Energies -1048.008964 Eh
Sum of electronic and thermal Enthalpies -1048.008019 Eh
Sum of electronic and thermal Free Energies -1048.080642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6079 1.0423 -0.1679 1.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8184 -120.7230 -128.6633 19.9280 -8.5160 4.5983

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