GENERAL INFO

Title: 000284252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180107
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: -895.819972690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3686 -6.8906 -1.4242 8.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8814 -122.9270 -118.6583 8.6586 -0.4502 -6.4439

JOB |

Energies

Energy Value Units
SCF Done: -895.819974164 Eh
Zero-point correction 0.243205 Eh
Thermal correction to Energy 0.260607 Eh
Thermal correction to Enthalpy 0.261551 Eh
Thermal correction to Gibbs Free Energy 0.193391 Eh
Sum of electronic and zero-point Energies -895.576770 Eh
Sum of electronic and thermal Energies -895.559367 Eh
Sum of electronic and thermal Enthalpies -895.558423 Eh
Sum of electronic and thermal Free Energies -895.626583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1837 -7.1163 0.6713 8.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6630 -127.7333 -114.7098 5.7477 -5.2017 -3.3270

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