GENERAL INFO

Title: 000292461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4
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: -895.831099994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8973 2.9927 -0.7108 3.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0765 -114.9106 -114.3999 -6.5309 -6.7820 2.9945

JOB |

Energies

Energy Value Units
SCF Done: -895.831094967 Eh
Zero-point correction 0.242520 Eh
Thermal correction to Energy 0.260142 Eh
Thermal correction to Enthalpy 0.261087 Eh
Thermal correction to Gibbs Free Energy 0.194033 Eh
Sum of electronic and zero-point Energies -895.588575 Eh
Sum of electronic and thermal Energies -895.570953 Eh
Sum of electronic and thermal Enthalpies -895.570008 Eh
Sum of electronic and thermal Free Energies -895.637062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8551 -2.9515 -0.9076 3.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9740 -114.2992 -114.7280 -8.2454 6.2542 -3.1272

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