GENERAL INFO

Title: 000241210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147091
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: -1048.25215704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3764 -1.8561 0.2786 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8041 -124.7718 -120.4229 11.1773 7.7166 8.8288

JOB |

Energies

Energy Value Units
SCF Done: -1048.25215656 Eh
Zero-point correction 0.281900 Eh
Thermal correction to Energy 0.301280 Eh
Thermal correction to Enthalpy 0.302224 Eh
Thermal correction to Gibbs Free Energy 0.232334 Eh
Sum of electronic and zero-point Energies -1047.970257 Eh
Sum of electronic and thermal Energies -1047.950877 Eh
Sum of electronic and thermal Enthalpies -1047.949933 Eh
Sum of electronic and thermal Free Energies -1048.019822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4641 1.8029 -0.1516 2.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6615 -127.9043 -119.6055 -9.4571 -8.4459 6.8427

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