GENERAL INFO

Title: 000291739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181648
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: -820.655861996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0504 3.5991 0.4222 3.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8735 -111.4714 -103.8678 -11.1821 -4.1075 -4.5105

JOB |

Energies

Energy Value Units
SCF Done: -820.655856918 Eh
Zero-point correction 0.242682 Eh
Thermal correction to Energy 0.256974 Eh
Thermal correction to Enthalpy 0.257918 Eh
Thermal correction to Gibbs Free Energy 0.201300 Eh
Sum of electronic and zero-point Energies -820.413175 Eh
Sum of electronic and thermal Energies -820.398883 Eh
Sum of electronic and thermal Enthalpies -820.397939 Eh
Sum of electronic and thermal Free Energies -820.454557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0811 -3.5951 -0.3748 3.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8418 -111.8915 -103.5274 10.9965 4.2297 -4.1722

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