GENERAL INFO

Title: 000264090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.622337125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1939 -2.0761 0.7863 4.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0215 -104.8660 -101.3696 -15.0408 -5.7845 -8.9365

JOB |

Energies

Energy Value Units
SCF Done: -820.622357140 Eh
Zero-point correction 0.238424 Eh
Thermal correction to Energy 0.254611 Eh
Thermal correction to Enthalpy 0.255555 Eh
Thermal correction to Gibbs Free Energy 0.191338 Eh
Sum of electronic and zero-point Energies -820.383933 Eh
Sum of electronic and thermal Energies -820.367746 Eh
Sum of electronic and thermal Enthalpies -820.366802 Eh
Sum of electronic and thermal Free Energies -820.431019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5331 1.1345 -0.8256 4.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1383 -102.9577 -98.9673 13.1596 5.8120 -7.9895

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